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First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method

Benjamin Walker
2019 Advance Sustainable Science, Engineering and Technology  
A purely first-principles density functional theory-configuration interaction (DFT-CI) hybrid computational method has been developed to accurately compute multiplet energy levels for single atoms of carbon  ...  The hybrid method consists of analytic computation of two-electron integrals via the DFT-based orthogonalized linear combination of atomic orbitals (OLCAO) method, which are subsequently used as input  ...  During an OLCAO calculation, the same set {αj} is used for all the atoms of a given element, as well as for all the orbitals for a given quantum number i.  ... 
doi:10.26877/asset.v1i1.4875 fatcat:kwavunaspnhsrnnki4n3iubhhm

Systematic convergence in the dynamical hybrid approach for complex systems: A numerically exact methodology

Haobin Wang, Michael Thoss, William H. Miller
2001 Journal of Chemical Physics  
An efficient method, the self-consistent hybrid method, is proposed for accurately simulating time-dependent quantum dynamics in complex systems.  ...  The method is based on an iterative convergence procedure for a dynamical hybrid approach.  ...  In particular, we have found that for situations of very low temperature hybrid methods other than mixed quantum-classical are more efficient.  ... 
doi:10.1063/1.1385561 fatcat:wbxsvzk5a5hfppvbx2wbo35xle

Nuclear Quantum Effects in Scattering of H and D from Graphene [article]

Hongyan Jiang, Xuecheng Tao, Marvin Kammler, Feizhi Ding, Alec M. Wodtke, Alexander Kandratsenka, Thomas F. Miller III, Oliver Bünermann
2020 arXiv   pre-print
We also find an inverse H/D isotope effect arising from Newtonian mechanics.  ...  We present a detailed study of the nuclear quantum effects in H/D sticking to graphene, comparing classical, quantum and mixed quantum/classical simulations to results of scattering experiments.  ...  Hence, RPMD can be used for mixed quantum/classical (MQC) calculations where some degrees of freedom are described quantum mechanically and others classically [35] [36] [37] [38] [39] .  ... 
arXiv:2007.03372v1 fatcat:ndejviv65faf3puxf3rhjn3fc4

Optical driving of macroscopic mechanical motion by a single two-level system

A. Auffèves, M. Richard
2014 Physical Review A. Atomic, Molecular, and Optical Physics  
A quantum emitter coupled to a nano-mechanical oscillator is a hybrid system where a macroscopic degree of freedom is coupled to a purely quantum system.  ...  up new perspectives for quantum information technologies and for the exploration of the quantum-classical boundary.  ...  We calculate it for two different experimental realization of light-coupled quantum hybrid systems.  ... 
doi:10.1103/physreva.90.023818 fatcat:yi5sv6eoszfornqgpoxdvbgm54

Hybrid path integral Monte Carlo simulation of rigid diatomic molecules: effect of quantized rotations on the selectivity of hydrogen isotopes in carbon nanotubes [article]

G. Garberoglio, J.K. Johnson
2007 arXiv   pre-print
We present a multiple time step algorithm for hybrid path integral Monte Carlo simulations involving rigid linear rotors.  ...  We show how to calculate the quantum torques needed in the simulation from the rotational density matrix, for which we develop an approximate expression suitable in the case of heteronuclear molecules.  ...  After discussing how to perform an efficient path integral simulation of rotors using the hybrid Monte Carlo (HMC) technique, we develop a method for the classical treatment of the rotational degrees of  ... 
arXiv:cond-mat/0703287v1 fatcat:7xjnqo4wsfcmxhlvgbxvwc5j6e

Development of crypto-code constructs based on LDPC codes

Serhii Pohasii, Serhii Yevseiev, Oleksandr Zhuchenko, Oleksandr Milov, Volodymyr Lysechko, Oleksandr Kovalenko, Maryna Kostiak, Andrii Volkov, Aleksandr Lezik, Vitalii Susukailo
2022 Eastern-European Journal of Enterprise Technologies  
This approach provides the required level of security services (confidentiality, integrity, authenticity) in a full-scale quantum computer.  ...  This allows you to take into account not only the hybridity and synergy of modern targeted threats, but also the level of significance (degree of secrecy) of information flows and information circulating  ...  Determine the reliability estimate for each code symbol (for each information and parity-check symbol) of the codeword based on soft decisions for the demodulator output by calculating their absolute value  ... 
doi:10.15587/1729-4061.2022.254545 fatcat:63mddjfirbehpdjqtg2o6j3nxe

Quantum optical response of metallic nanoparticles and dimers

R. Alcaraz de la Osa, J. M. Sanz, J. M. Saiz, F. González, F. Moreno
2012 Optics Letters  
We have studied the spectral extinction cross section by using the T-matrix method.  ...  The optical properties of metallic nanoparticles (NPs) can be described with analytical models based on fundamental quantum mechanical principles, of which the Drude model constitutes the classical limit  ...  Alcaraz de la Osa also thanks the Ministry of Education of Spain for his FPU grant.  ... 
doi:10.1364/ol.37.005015 pmid:23202122 fatcat:b5ro3zii6nawdk2b5ayl62f6mu

Gutzwiller Hybrid Quantum-Classical Computing Approach for Correlated Materials [article]

Yongxin Yao, Feng Zhang, Cai-Zhuang Wang, Kai-Ming Ho, Peter P. Orth
2020 arXiv   pre-print
Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum  ...  Here, we develop a hybrid quantum-classical simulation framework for correlated electron systems based on the Gutzwiller variational embedding approach.  ...  The method is therefore ideally suited to be formulated as a hybrid quantum-classical algorithm, where the ground state of the correlated impurity cluster can be efficiently determined using VQE.  ... 
arXiv:2003.04211v3 fatcat:cw4rwedrwzazbnxybulmomqvxm

Novel lanthanide hybrid functional materials for high performance luminescence application: The relationship between structures and photophysical behaviors

Jun Xu, Lei Jia, Yufei Ma, Xiao Liu, Hao Tian, Weisheng Liu, Yu Tang
2012 Materials Chemistry and Physics  
Acknowledgments This study was supported by the National Natural Science Foundation of China (Project 21071068, 20931003) and the Fundamental Research Funds for the Central Universities (Project lzujbky  ...  It has always been a challenging task for researchers to develop a simple and attractive method for creating efficient luminescent materials for optical devices and applications, which combine the intrinsic  ...  Fig. 5 . 5 CIE chromaticity diagram showing the x,y emission color coordinates for the Tb 3þ doped (black symbols) and Eu 3þ doped (blue symbols) hybrid materials: (i) SieL 1 eLn (pentacles), (ii) SieL  ... 
doi:10.1016/j.matchemphys.2012.06.038 fatcat:h35ril5otjg35gt4ussptqzkke

Ion-Atom and Ion-Molecule Hybrid Systems: Ion-Neutral Chemistry at Ultralow Energies

Pascal Eberle, Alexander D Dörfler, Claudio von Planta, Krishnamurthy Ravi, Dominik Haas, Dong Zhang, Sebastiaan Y T van de Meerakker, Stefan Willitsch
2015 Journal of Physics, Conference Series  
Second, we discuss and numerically characterize the concept and properties of a hybrid trap for cold neutral molecules and molecular ions which paves the way for the study of ion-molecule reactions in  ...  First, we present a new "dynamic" hybrid ion-atom trap which enables the study of collisions with a superior energy resolution accessing a regime in which quantum scattering resonances may become observable  ...  Here, J stand for the total angular momentum quantum number, m J for the quantum number of its space-fixed projection and f is the parity label.  ... 
doi:10.1088/1742-6596/635/1/012012 fatcat:zb6gac63kbhalkxgmrqy2lrfqu

Optimization of CdSe quantum dot concentration in P3HT:PCBM layer for the improved performance of hybrid solar cells

Eung-Kyu Park, Jae-Hyoung Kim, In Ae Ji, Hye Mi Choi, Ji-Hwan Kim, Ki-Tae Lim, Jin Ho Bang, Yong-Sang Kim
2014 Microelectronic Engineering  
The improved performance of hybrid solar cells was obtained due to the effects of CdSe quantum dots (QDs) blended in the active layer.  ...  The solar cell with pristine active layers showed a 2.98% power conversion efficiency while that with 6 mg/mL CdSe QDs blended in layer showed a higher power conversion efficiency of 3.35% under AM 1.5G  ...  Thus, External quantum efficiency characteristics of inverted hybrid solar cells using active layer with different concentrations of CdSe QDs.  ... 
doi:10.1016/j.mee.2014.05.003 fatcat:tue6gnovjzgphk6vq4j4zvwxwq

Adiabatic conversion between gigahertz quasi-Rayleigh and quasi-Love modes for phononic integrated circuits [article]

Bao-Zhen Wang, Xin-Biao Xu, Yan-Lei Zhang, Weiting Wang, Luyan Sun, Guang-Can Guo, Chang-Ling Zou
2022 arXiv   pre-print
Here, we propose a high-efficiency and robust phononic mode converter based on an adiabatic conversion mechanism.  ...  The device that we proposed can be useful in both classical and quantum phononic information processing, and the adiabatic mechanism could be generalized to other phononic device designs.  ...  Recently, phononic microstructures have also been used for the studies of quantum mechanics [5] , for the controlling of photons, electrons [6, 7] , quantum dots [8, 9] , NV centers [10, 11] , and  ... 
arXiv:2202.06770v1 fatcat:t4sp4356arfuzkie3p4vs7rpja

Micro-textured conductive polymer/silicon heterojunction photovoltaic devices with high efficiency

Ting-Gang Chen, Bo-Yu Huang, En-Chen Chen, Peichen Yu, Hsin-Fei Meng
2012 Applied Physics Letters  
Photonics 5, 234 (2012) Development of pulsed laser deposition for CdS/CdTe thin film solar cells Appl. Phys.  ...  The internal quantum efficiency (IQE) which describes the wavelength dependence of charge collection characteristics is also calculated using IQE ¼ EQE/(1ÀR) for devices with a back reflector and/or thick  ...  (b)-(d) The corresponding band alignment for locations marked by yellow, green, and red star-symbols in the efficiency map, respectively. TABLE I .  ... 
doi:10.1063/1.4734240 fatcat:jnaugadkqvgajg5tdkx7gmqtd4

Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation

Jiyoung Kang, Yohsuke Hagiwara, Masaru Tateno
2012 Journal of Biomedicine and Biotechnology  
A UNIX-shell-based interface program connecting the quantum mechanics (QMs) and molecular mechanics (MMs) calculation engines, GAMESS and AMBER, was developed in our lab.  ...  Subsequently, hybrid QM/MM molecular dynamics (MD) simulation using the calculation system was employed for investigation of mechanisms of hydrolysis (editing reaction) in leucyl-tRNA synthetase complexed  ...  for Agriculture, Forestry, and Fisheries Research, MAFF, Japan, and the Supercomputer Center, Institute for Solid State Physics, University of Tokyo.  ... 
doi:10.1155/2012/236157 pmid:22536015 pmcid:PMC3321478 fatcat:fyendngtb5hgpm3k3q7mokweaq

Hybrid Quantum and Classical Methods for Computing Kinetic Isotope Effects of Chemical Reactions in Solutions and in Enzymes [chapter]

Jiali Gao, Dan T. Major, Yao Fan, Yen-lin Lin, Shuhua Ma, Kin-Yiu Wong
2008 Msphere  
Running Title: QM/MM methods for kinetic isotope effects. Abstract: A method for incorporating quantum mechanics into enzyme kinetics modeling is presented.  ...  Three aspects are emphasized: (1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, (2) instantaneous  ...  Concluding Remarks We presented a method for incorporating quantum mechanics into enzyme kinetics modeling.  ... 
doi:10.1007/978-1-59745-177-2_3 pmid:18446281 fatcat:6bnhcj3i4rdypigyj2xbkwm55a
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