Search results for: quantum energy calculations

Authors: K. Orozović, B. Balon

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In this paper, we take a different approach to de Broglie wavelength, as we relate it to relativistic physics. The quantum energy of the photon radiated by a body with de Broglie wavelength, as it moves with velocity v, can be defined within relativistic physics by rest energy E₀. In this way, we can show the connection between the quantum of radiation energy of the body and the rest of energy E₀ and thus combine what has been incompatible so far, namely relativistic and quantum physics. So, here we discuss the unification of relativistic and quantum physics by introducing the factor k that is analog to the Lorentz factor in Einstein's theory of relativity.

Keywords: de Brogli wavelength, relativistic physics, rest energy, quantum physics

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs, and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine-learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient but not the magnitude. A neural network with two hidden layers were then used to learn the coefficient magnitudes along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: Partha Pratim Kalita

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As sound can be converted to light, light can also be deduced to sound. There are technologies to convert light to sound, but there are not many technologies related to the field where sound can be converted to a distinct vibrational sequence of light. Like the laws under which the principles of sound work, there are principles for the light to become quantum in nature. Thus, as we move from sound to the subtler aspects of light, we are moving from 3D to 5D. Either we will be making technologies of 3D in today’s world, or we will be really interested in making technologies of the 5D, depends on our understanding of how quantum 5D works. Right now, the entire world is talking about quantum, which is about the nature and behavior of subatomic particles, which is 5D. In practice, they are using metals and machines based on atomic structures. If we talk of quantum without taking note of the technologies of 5D and beyond, we will only be reinterpreting relative theories in the name of quantum. This paper, therefore, will explore the possibilities of moving towards quantum in its real essence with the Shoonya ecosystem (zero-point energy). In this context, the author shall highlight certain working models developed by him, which are currently in discussion with the Indian government.

Keywords: quantum mechanics, quantum technologies, healthcare, shoonya ecosystem, energy, human consciousness

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Authors: Amir Sattari

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For newly produced houses and energy renovations, an energy calculation needs to be conducted. This is done to verify whether the energy consumption criteria of the house -to reach the energy targets by 2020 and 2050- are in-line with the norms. The main purpose of this study is to confirm whether easy to use energy calculation software or hand calculations used by small companies or individuals give logical results compared to advanced energy simulation program used by researchers or bigger companies. There are different methods for calculating energy consumption. In this paper, two energy calculation programs are used and the relation of energy consumption with solar radiation is compared. A hand calculation is also done to validate whether the hand calculations are still reasonable. The two computer programs which have been used are TMF Energi (the easy energy calculation variant used by small companies or individuals) and IDA ICE - Indoor Climate and Energy (the advanced energy simulation program used by researchers or larger companies). The calculations are done for a standard house from the Swedish house supplier Fiskarhedenvillan. The method is based on having the same conditions and inputs in the different calculation forms so that the results can be compared and verified. The house has been faced differently to see how the orientation affects energy consumption in different methods. The results for the simulations are close to each other and the hand calculation differs from the computer programs by only 5%. Even if solar factors differ due to the orientation of the house, energy calculation results from different computer programs and even hand calculation methods are in line with each other.

Keywords: energy calculation, energy consumption, energy simulation, IDA ICE, TMF energi

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Authors: S. Lakel, F. Elhamra, M. Ibrir, K. Almi

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There is a growing interest in Zn1-xBexO (ZBO)/ZnO hetero structures and quantum wells since the band gap energy of Zn1-xBexO solid solutions can be turned over a very large range (3.37–10.6 eV) as a function of the Be composition. ZBO/ZnO has been utilized in ultraviolet light emission diodes and lasers, and may find applications as active elements of various other electronic and optoelectronic devices. Band gap engineering by Be substitution enables the facile preparation of barrier layers and quantum wells in device structures. In addition, ZnO and its ternary alloys, as piezoelectric semiconductors, have been used for high-frequency surface acoustic wave devices in wireless communication systems due to their high acoustic velocities and large electromechanical coupling. However, many important parameters such as elastic constants, bulk modulus, Young’s modulus and band-gap bowing. First-principles calculations of the structural, electrical and elastic properties of Zn1-xBexO as a function of the Be concentration x have been performed within density functional theory using norm-conserving pseudopotentials and local density approximation (LDA) for the exchange and correlation energy. The alloys’ lattice constants may deviate from the Vegard law. As Be concentration increases, the elastic constants, the bulk modulus and Young’s modulus of the alloys increase, the band gap increases with increasing Be concentration and Zn1-xBexO alloys have direct band. Our calculated results are in good agreement with experimental data and other theoretical calculations.

Keywords: DFT calculation, norm-conserving pseudopotentials, ZnBeO alloys, ZnO

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Authors: Shiying Fan, Xinyong Li

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The development of highly efficient multifunctional catalytic materials towards HER, ORR and Photo-fuel cell applications in terms of combined electrochemical and photo-electrochemical principles have currently confronted with dire challenges. In this study, novel palladium (Pd) and ruthenium (Ru) Bimetal Quantum Dots (BQDs) co-anchored on Titania nanotube (NTs) arrays electrodes have been successfully constructed by facial two-step electrochemical strategy. Double Schottky junctions with superior performance in electrocatalytic (EC) hydrogen generations and solar fuel cell energy conversions (PE) have been found. Various physicochemical techniques including UV-vis spectroscopy, TEM/EDX/HRTEM, SPV/TRV and electro-chemical strategy including EIS, C-V, I-V, and I-T, etc. were chronically utilized to systematically characterize the crystal-, electronic and micro-interfacial structures of the composites with double Schottky junction, respectively. The characterizations have implied that the marvelous enhancement of separation efficiency of electron-hole pairs generations is mainly caused by the Schottky-barriers within the nanocomposites, which would greatly facilitate the interfacial charge transfer for H₂ generations and solar fuel cell energy conversions. Moreover, the DFT calculations clearly indicated that the oriented growth of Ru and Pd bimetal atoms at the anatase (101) surface is mainly driven by the interaction between Ru/Pd and surface atoms, and the most active site for bimetal Ru and Pd adatoms on the perfect TiO₂ (101) surface is the 2cO-6cTi-3cO bridge sites and the 2cO-bridge sites with the highest adsorption energy of 9.17 eV. Furthermore, the electronic calculations show that in the nanocomposites, the number of impurity (i.e., co-anchored Ru-Pd BQDs) energy levels near Fermi surface increased and some were overlapped with original energy level, promoting electron energy transition and reduces the band gap. Therefore, this work shall provide a deeper insight for the molecular design of Bimetal Quantum Dots (BQDs) assembled onto Tatiana NTs composites with superior performance for electrocatalytic hydrogen productions and solar fuel cell energy conversions (PE) simultaneously.

Keywords: eletrocatalytic, Ru-Pd bimetallic quantum dots, titania nanotube arrays, double Schottky junctions, hydrogen production

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Authors: R. S. Arun Raj

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In today's climate of growing energy needs and increasing environmental issues, alternatives to the use of non-renewable and polluting fossil fuels have to be investigated. One such alternative is the solar energy. The SUN provides every hour as much energy as mankind consumes in one year. This paper clearly explains about the solar panel design and new models and methodologies that can be implemented for better utilization of solar energy. Minimisation of losses in solar panel as heat is my innovative idea revolves around. The pay back calculations by implementation of solar panels is also quoted.

Keywords: on-grid and off-grid systems, pyro-electric effect, pay-back calculations, solar panel

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Authors: H. R. Fazlollahi

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Dark Energy origin is unknown and so describing this mysterious component in large scale structure needs to manipulate our theories in general relativity. Although in most models, dark energy arises from extra terms through modifying Einstein-Hilbert action, maybe its origin traces back to fundamental aspects of ground energy of space-time given in quantum mechanics. Hence, diluting space-time in general relativity with quantum mechanics properties leads to the Karolyhazy relation corresponding energy density of quantum fluctuations of space-time. Through generalized uncertainty principle and an eye to Karolyhazy approach in this study we extend energy density of quantum fluctuations of space-time. Also, the application of this idea is considered in late time evolution and we have shown how extra term in generalized uncertainty principle plays as a plausible interaction term role in suggested model.

Keywords: generalized uncertainty principle, karolyhazy approach, agegraphic dark energy, cosmology

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Authors: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif

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n-Type 6H-SiC(0001) substrates were implanted with three fluencies of Mn+ 5x1015 Mn/cm2 (Mn content: 0.7%), 1x1016 (~2 %), and 5x1016 cm–2 (7%) with implantation energy of 80 keV and substrate temperature of 365ºC. The samples were characterized using Rutherford Backscattering and Channeling Spectroscopy (RBS/C), High-Resolution X-Ray Diffraction technique (HRXRD), micro-Raman Spectroscopy (μRS), and Superconducting Quantum Interference Device (SQUID) techniques. The aim of our work is to investigate implantation induced defects with dose and to study any correlation between disorder-composition and magnetic properties. In addition, ab-initio calculations were used to investigate the structural and magnetic properties of Mn-doped 6H-SiC. Various configurations of Mn sites and vacancy types were considered. The calculations showed that a substitutional Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. A model is introduced to explain the dependence of the magnetic structure on site occupation. The magnetic properties of ferromagnetically (FM) and antiferromagnetically (AFM) coupled pairs of Mn atoms with and without neighboring vacancies have also been explored.

Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide

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Authors: Dairo Jose Hernandez Paez

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The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

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Authors: Maxim A. Kadatskiy, Konstantin V. Khishchenko

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Iron alloys are widespread components in various types of structural materials which are exposed to intensive thermal and mechanical loads. Various quantum-statistical cell models with the approximation of self-consistent field can be used for the prediction of the behavior of these materials under extreme conditions. The application of these models is even more valid, the higher the temperature and the density of matter. Results of Hugoniot calculation for iron alloys in the framework of three quantum-statistical (the Thomas–Fermi, the Thomas–Fermi with quantum and exchange corrections and the Hartree–Fock–Slater) models are presented. Results of quantum-statistical calculations are compared with results from other reliable models and available experimental data. It is revealed a good agreement between results of calculation and experimental data for terra pascal pressures. Advantages and disadvantages of this approach are shown.

Keywords: alloy, Hugoniot, iron, terapascal pressure

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Authors: E. Cuevas, M. Feigel'man, L. Ioffe, M. Mezard

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The origin of continuous energy spectrum in large disordered interacting quantum systems is one of the key unsolved problems in quantum physics. While small quantum systems with discrete energy levels are noiseless and stay coherent forever in the absence of any coupling to external world, most large-scale quantum systems are able to produce thermal bath, thermal transport and excitation decay. This intrinsic decoherence is manifested by a broadening of energy levels which acquire a finite width. The important question is: What is the driving force and mechanism of transition(s) between two different types of many-body systems - with and without decoherence and thermal transport? Here, we address this question via two complementary approaches applied to the same model of quantum spin-1/2 system with XY-type exchange interaction and random transverse field. Namely, we develop analytical theory for this spin model on a Bethe lattice and implement numerical study of exact level statistics for the same spin model on random graph. This spin model is relevant to the study of pseudogaped superconductivity and S-I transition in some amorphous materials.

Keywords: strongly correlated electrons, quantum phase transitions, superconductor, insulator

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Diego Tancara, Raul Coto, Ariel Norambuena, Hoseein T. Dinani, Felipe Fanchini

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Quantum machine learning is a growing research field that aims to perform machine learning tasks assisted by a quantum computer. Kernel-based quantum machine learning models are paradigmatic examples where the kernel involves quantum states, and the Gram matrix is calculated from the overlapping between these states. With the kernel at hand, a regular machine learning model is used for the learning process. In this paper we investigate the quantum support vector machine and quantum kernel ridge models to predict the degree of non-Markovianity of a quantum system. We perform digital quantum simulation of amplitude damping and phase damping channels to create our quantum dataset. We elaborate on different kernel functions to map the data and kernel circuits to compute the overlapping between quantum states. We observe a good performance of the models.

Keywords: quantum, machine learning, kernel, non-markovianity

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Authors: Desmond Agbolade Ademola

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This work aimed to introduce a theory, called Guided Energy Theory of a particle that answered questions that arise from quantum foundation, quantum mechanics theory, and interpretation such as: what is nature of wavefunction? Is mathematical formalism of wavefunction correct? Does wavefunction collapse during measurement? Do quantum physical entanglement and many world interpretations really exist? In addition, is there uncertainty in the physical reality of our nature as being concluded in the Quantum theory? We have been able to show by the fundamental analysis presented in this work that the way quantum mechanics theory, and interpretation describes nature is not correlated with physical reality. Because, we discovered amongst others that, (1) Guided energy theory of a particle fundamentally provides complete physical observable series of quantized measurement of a particle momentum, force, energy e.t.c. in a given distance and time.In contrast, quantum mechanics wavefunction describes that nature has inherited probabilistic and indeterministic physical quantities, resulting in unobservable physical quantities that lead to many worldinterpretation.(2) Guided energy theory of a particle fundamentally predicts that it is mathematically possible to determine precise quantized measurementof position and momentum of a particle simultaneously. Because, there is no uncertainty in nature; nature however naturally guides itself against uncertainty. Contrary to the conclusion in quantum mechanics theory that, it is mathematically impossible to determine the position and the momentum of a particle simultaneously. Furthermore, we have been able to show by this theory that, it is mathematically possible to determine quantized measurement of force acting on a particle simultaneously, which is not possible on the premise of quantum mechanics theory. (3) It is evidently shown by our theory that, guided energy does not collapse, only describes the lopsided nature of a particle behavior in motion. This pretty offers us insight on gradual process of engagement - convergence and disengagement – divergence of guided energy holders which further highlight the picture how wave – like behavior return to particle-like behavior and how particle – like behavior return to wave – like behavior respectively. This further proves that the particles’ behavior in motion is oscillatory in nature. The mathematical formalism of Guided energy theory shows that nature is certainty whereas the mathematical formalism of Quantum mechanics theory shows that nature is absolutely probabilistics. In addition, the nature of wavefunction is the guided energy of the wave. In conclusion, the fundamental mathematical formalism of Quantum mechanics theory is wrong.

Keywords: momentum, physical entanglement, wavefunction, uncertainty

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Authors: Armenuhi Ghazaryan, Qnarik Poghosyan, Tadevos Markosyan

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We have considered the high-order harmonic generation in-plane graphene quantum dots of hexagonal shape by the independent quasiparticle approximation-tight binding model. We have investigated how such a nonlinear effect is affected by a strong optical wave field, quantum dot typical band gap and lateral size, and dephasing processes. The equation of motion for the density matrix is solved by performing the time integration with the eight-order Runge-Kutta algorithm. If the optical wave frequency is much less than the quantum dot intrinsic band gap, the main aspects of multiphoton high harmonic emission in quantum dots are revealed. In such a case, the dependence of the cutoff photon energy on the strength of the optical pump wave is almost linear. But when the wave frequency is comparable to the bandgap of the quantum dot, the cutoff photon energy shows saturation behavior with an increase in the wave field strength.

Keywords: strong wave field, multiphoton, bandgap, wave field strength, nanostructure

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Authors: Adem Acır

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In this study, time dependent neutronic analysis of incineration of minor actinides of a Laser Fusion Inertial Confinement Fusion Fission Energy (LIFE) engine was performed. The calculations were carried out by using MCNP codes with ENDF/B.VI neutron data library. In the neutronic calculations, TRISO particles fueled with minor actinides with natural lithium coolant were performed. The natural lithium cooled LIFE engine used 10 % TRISO fuel minor actinides composition. Tritium breeding ratios (TBR) and energy multiplication factor (M) burnup values were computed as 1.46 and 3.75, respectively. The reactor operation time was calculated as ~ 21 years. The burnup values were obtained as ~1060 GWD/MT, respectively. As a result, the very higher burnup were achieved of LIFE engine.

Keywords: Monte Carlo, minor actinides, nuclear waste, LIFE engine

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Authors: Mandip Singh

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Quantum entanglement plays a fundamental role in our understanding of counter-intuitive aspects of quantum reality. If classical physics is an approximation of quantum physics, then quantum entanglement should persist at a macroscopic scale. In this paper, a thought experiment is presented where a free falling spin polarized Bose-Einstein condensate interacts with a quantum superimposed magnetic field of nonzero gradient. In contrast to the semiclassical Stern-Gerlach experiment, the magnetic field and the spin degrees of freedom both are considered to be quantum mechanical in a generalized scenario. As a consequence, a Bose-Einstein condensate can be prepared at distinct locations in space in a sense of quantum superposition. In addition, the generation of Schrodinger-cat like quantum states shall be presented.

Keywords: Schrodinger-cat quantum states, macroscopic entanglement, macroscopic quantum fields, foundations of quantum physics

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Authors: V. Paployan, K. Madoyan, A. Melikyan, H. Minassian

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Resonant two-photon ionization (TPI) is a valuable technique for the study of clusters due to its ultrahigh sensitivity. The comparison of the observed TPI spectra with results of calculations allows to deduce important information on the shape, rotational and vibrational temperatures of the clusters with high accuracy. In this communication we calculate the TPI cross-section for pump-probe scheme in Ag neutral cluster. The pump photon energy is chosen to be close to the surface plasmon (SP) energy of cluster in dielectric media. Since the interband transition energy in Ag exceeds the SP resonance energy, the main contribution into the TPI comes from the latter. The calculations are performed by separating the coordinates of electrons corresponding to the collective oscillations and the individual motion that allows to take into account the resonance contribution of excited SP oscillations. It is shown that the ionization cross section increases by two orders of magnitude if the energy of the pump photon matches the surface plasmon energy in the cluster.

Keywords: resonance enhancement, silver clusters, surface plasmon, two-photon ionization

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Authors: Michael Danilov, Sergei Iskakov, Vladimir Mazurenko

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The present paper describes a high-performance parallel realization of an exact diagonalization solver for quantum-electron models in a shared memory computing system. The proposed algorithm contains a storage format for efficient computing eigenvalues and eigenvectors of a quantum electron Hamiltonian matrix. The results of the test calculations carried out for 15 sites Hubbard model demonstrate reduction in the required memory and good multiprocessor scalability, while maintaining performance of the same order as compressed row storage.

Keywords: sparse matrix, compressed format, Hubbard model, Anderson model

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Authors: Ananya G., B. Varshitha, Shwetha S., Kavitha S. N., Praveen Kumar Gupta

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Teleportation is the ability to travel by just reappearing at some other spot. Though teleportation has never been achieved, quantum teleportation is possible. Quantum teleportation is a process of transferring the quantum state of a particle onto another particle, under the circumstance that one does not get to know any information about the state in the process of transformation. This paper presents a brief overview of quantum teleportation, discussing the topics like Entanglement, EPR Paradox, Bell's Theorem, Qubits, elements for a successful teleport, some examples of advanced teleportation systems (also covers few ongoing experiments), applications (that includes quantum cryptography), and the current hurdles for future scientists interested in this field. Finally, major advantages and limitations to the existing teleportation theory are discussed.

Keywords: teleportation, quantum teleportation, quantum entanglement, qubits, EPR paradox, bell states, quantum particles, spooky action at a distance

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Authors: Kazim G. Atman, Hüseyin Sirin

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In theoretical physics, nonlocal phenomena has always been subject of debate. However, in the conventional mathematical approach where the developments of the physical systems are investigated by using the standard mathematical tools, nonlocal effects are not taken into account. In order to investigate the nonlocality in quantum mechanics and fractal property of space, fractional derivative operators are employed in this study. In this manner, fractional creation and annihilation operators are introduced and Einstein coefficients are taken into account as an application of concomitant formalism in quantum field theory. Therefore, each energy mode of photons are considered as fractional quantized harmonic oscillator hereby Einstein coefficients are obtained. Nevertheless, wave function and energy eigenvalues of fractional quantum mechanical harmonic oscillator are obtained via the fractional derivative order α which is a measure of the influence of nonlocal effects. In the case α = 1, where space becomes homogeneous and continuous, standard physical conclusions are recovered.

Keywords: Einstein’s Coefficients, Fractional Calculus, Fractional Quantum Mechanics, Nonlocal Theories

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Authors: K. M. Etmimi, A. A. Sghayer, A. M. Gsiea, A. M. Abutruma

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Relatively few chemical species can be incorporated into diamond during CVD growth, and until recently the uptake of oxygen was thought to be low perhaps as a consequence of a short surface residence time. Within the literature, there is speculation regarding spectroscopic evidence for O in diamond, but no direct evidence. For example, the N3 and OK1 EPR centres have been tentatively assigned models made up from complexes of substitutional N and substitutional oxygen. In this study, we report density-functional calculations regarding the stability, electronic structures, geometry and hyperfine interaction of substitutional oxygen in diamond and show that the C2v, S=1 configuration very slightly lower in energy than the other configurations (C3v, Td, and C2v with S=0). The electronic structure of O in diamond generally gives rise to two defect-related energy states in the band gap one a non-degenerate a1 state lying near the middle of the energy gap and the other a threefold-degenerate t2 state located close to the conduction band edges. The anti-bonding a1 and t2 states will be occupied by one to three electrons for O+, O and O− respectively.

Keywords: DFT, oxygen, diamond, hyperfine

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Authors: F. A. Rodríguez-Prada, W Gutierrez, I. D. Mikhailov

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We study the spectral properties of one-electron non-uniform crater-shaped quantum dot whose thickness is increased linearly with different slopes in different radial directions between the central hole and the outer border and which is deposited over thin wetting layer in the presence of the external vertically directed magnetic field. We show that in the adiabatic limit, when the crater thickness is much smaller than its lateral dimension, the one-particle wave functions of the electron confined in such structure in the zero magnetic field case can be found exactly in an analytical form and they can be used subsequently as the base functions in framework of the exact diagonalization method to study the effect of the wetting layer and an external magnetic field applied along of the grown axis on energy levels of one-electron non-uniform quantum dot. It is shown that both the structural non-uniformity and the increase of the thickness of the wetting layer provide a quenching of the Aharonov-Bohm oscillations of the lower energy levels.

Keywords: electronic properties, quantum rings, volcano shaped, wetting layer

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Authors: Peter Jean-Paul, Shanaz Wahid

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The problem of division by zero can be stated as: “what is the value of 0 x 1/0?” This expression has been considered undefined by mathematicians because it can have two equally valid solutions either 0 or 1. Recently semi-structured complex number set was invented to solve “division by zero”. However, whilst the number set had some merits it was considered to have a poor theoretical foundation and did not provide a quality solution to “division by zero”. Moreover, the set lacked consistency in simple algebraic calculations producing contradictory results when dividing by zero. To overcome these issues this research starts by treating the expression " 0 x 1/0" as a quantum mechanical system that produces two tangled results 0 and 1. Dirac Notation (a tool from quantum mechanics) was then used to redefine the unstructured unit p in semi-structured complex numbers so that p represents the superposition of two results (0 and 1) and collapses into a single value when used in algebraic expressions. In the process, this paper describes a new number set called Quantum Semi-structured Complex Numbers that provides a valid solution to the problem of “division by zero”. This research shows that this new set (1) forms a “Field”, (2) can produce consistent results when solving division by zero problems, (3) can be used to accurately describe systems whose mathematical descriptions involve division by zero. This research served to provide a firm foundation for Quantum Semi-structured Complex Numbers and support their practical use.

Keywords: division by zero, semi-structured complex numbers, quantum mechanics, Hilbert space, Euclidean space

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Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

Abstract:

The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

Procedia PDF Downloads 368

Authors: Jatindranath Gain, Madhumita DasSarkar, Sudakshina Kundu

Abstract:

Quantum information is stored in states with multiple quasiparticles, which have a topological degeneracy. Topological quantum computation is concerned with two-dimensional many body systems that support excitations. Anyons are elementary building block of quantum computations. When anyons tunneling in a double-layer system can transition to an exotic non-Abelian state and produce Fibonacci anyons, which are powerful enough for universal topological quantum computation (TQC).Here the exotic behavior of Fibonacci Superlattice is studied by using analytical transfer matrix methods and hence Fibonacci anyons. This Fibonacci anyons can build a quantum computer which is very emerging and exciting field today’s in Nanophotonics and quantum computation.

Keywords: quantum computing, quasicrystals, Multiple Quantum wells (MQWs), transfer matrix method, fibonacci anyons, quantum hall effect, nanophotonics

Procedia PDF Downloads 345

Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

Abstract:

The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

Procedia PDF Downloads 307