A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf.
Filters
First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method
2019
Advance Sustainable Science, Engineering and Technology
Preserved Fulltext
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
2001
Journal of Chemical Physics
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2006; you can also visit the original URL.
The file type is application/pdf.
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]
2020
arXiv
pre-print
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf.
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
2014
Physical Review A. Atomic, Molecular, and Optical Physics
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf.
Note that this fulltext copy is not of the "primary" version of this work. The version it corresponds to is:
2013 pre-print arXiv:1305.4252v2 fatcat:zcc3pebtn5aiji72a6syqvmswqOther Versions
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]
2007
arXiv
pre-print
Preserved Fulltext
The Internet Archive has a preservation copy of this work in our general collections.
The file type is application/pdf.
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
2022
Eastern-European Journal of Enterprise Technologies
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2022; you can also visit the original URL.
The file type is application/pdf.
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
2012
Optics Letters
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is application/pdf.
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]
2020
arXiv
pre-print
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf.
Other Versions
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
2012
Materials Chemistry and Physics
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is application/pdf.
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
2015
Journal of Physics, Conference Series
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2018; you can also visit the original URL.
The file type is application/pdf.
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
2014
Microelectronic Engineering
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is application/pdf.
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]
2022
arXiv
pre-print
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2022; you can also visit the original URL.
The file type is application/pdf.
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
2012
Applied Physics Letters
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2013; you can also visit the original URL.
The file type is application/pdf.
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
2012
Journal of Biomedicine and Biotechnology
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2019; you can also visit the original URL.
The file type is application/pdf.
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]
2008
Msphere
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2019; you can also visit the original URL.
The file type is application/pdf.
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
« Previous
Showing results 1 — 15 out of 14,913 results