The Experts below are selected from a list of 360 Experts worldwide ranked by ideXlab platform
Yuko Okamoto - One of the best experts on this subject based on the ideXlab platform.
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replica exchange Monte Carlo Method for the isobaric isothermal ensemble
Chemical Physics Letters, 2001Co-Authors: Tsuneyasu Okabe, Masaaki Kawata, Yuko Okamoto, Masuhiro MikamiAbstract:Abstract We propose an extension of replica-exchange Monte Carlo Method for canonical ensemble to isothermal–isobaric ensemble as an effective Method to search for stable states quickly and widely in complex configuration space. We investigated the efficiency of the new Method on a benchmark testing system which consists of 256 Lennard-Jones particles. The new Method enables us to shorten dramatically the relaxation time of phase change from liquid structure to crystal structure in comparison with the conventional Monte Carlo Method.
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ab initio replica exchange Monte Carlo Method for cluster studies
Chemical Physics Letters, 2001Co-Authors: Yasuyuki Ishikawa, Yuji Sugita, Takeshi Nishikawa, Yuko OkamotoAbstract:Abstract We have developed an algorithm for replica-exchange Monte Carlo simulations based on an ab initio correlated electronic structure theory. The many-body interactions in metal, semiconductor and molecular clusters are described by an ab initio correlated Method at the level of second-order Moller–Plesset perturbation theory. The replica-exchange Monte Carlo procedure allows for an efficient sampling of the global and low-lying local minima in a single simulation run, and thus is ideally suited for locating energy minima of complex systems which possess many local minima. We have successfully applied the replica-exchange Monte Carlo Method to the geometry optimization of the Li6 cluster.
Masuhiro Mikami - One of the best experts on this subject based on the ideXlab platform.
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replica exchange Monte Carlo Method for the isobaric isothermal ensemble
Chemical Physics Letters, 2001Co-Authors: Tsuneyasu Okabe, Masaaki Kawata, Yuko Okamoto, Masuhiro MikamiAbstract:Abstract We propose an extension of replica-exchange Monte Carlo Method for canonical ensemble to isothermal–isobaric ensemble as an effective Method to search for stable states quickly and widely in complex configuration space. We investigated the efficiency of the new Method on a benchmark testing system which consists of 256 Lennard-Jones particles. The new Method enables us to shorten dramatically the relaxation time of phase change from liquid structure to crystal structure in comparison with the conventional Monte Carlo Method.
Yasuyuki Ishikawa - One of the best experts on this subject based on the ideXlab platform.
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ab initio replica exchange Monte Carlo Method for cluster studies
Chemical Physics Letters, 2001Co-Authors: Yasuyuki Ishikawa, Yuji Sugita, Takeshi Nishikawa, Yuko OkamotoAbstract:Abstract We have developed an algorithm for replica-exchange Monte Carlo simulations based on an ab initio correlated electronic structure theory. The many-body interactions in metal, semiconductor and molecular clusters are described by an ab initio correlated Method at the level of second-order Moller–Plesset perturbation theory. The replica-exchange Monte Carlo procedure allows for an efficient sampling of the global and low-lying local minima in a single simulation run, and thus is ideally suited for locating energy minima of complex systems which possess many local minima. We have successfully applied the replica-exchange Monte Carlo Method to the geometry optimization of the Li6 cluster.
Tsuneyasu Okabe - One of the best experts on this subject based on the ideXlab platform.
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replica exchange Monte Carlo Method for the isobaric isothermal ensemble
Chemical Physics Letters, 2001Co-Authors: Tsuneyasu Okabe, Masaaki Kawata, Yuko Okamoto, Masuhiro MikamiAbstract:Abstract We propose an extension of replica-exchange Monte Carlo Method for canonical ensemble to isothermal–isobaric ensemble as an effective Method to search for stable states quickly and widely in complex configuration space. We investigated the efficiency of the new Method on a benchmark testing system which consists of 256 Lennard-Jones particles. The new Method enables us to shorten dramatically the relaxation time of phase change from liquid structure to crystal structure in comparison with the conventional Monte Carlo Method.
Takeo Kato - One of the best experts on this subject based on the ideXlab platform.
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mvmc open source software for many variable variational Monte Carlo Method
Computer Physics Communications, 2019Co-Authors: Takahiro Misawa, Kazuyoshi Yoshimi, Mitsuaki Kawamura, Yuichi Motoyama, Masatoshi Imada, Takahiro Ohgoe, Satoshi Morita, Takeo KatoAbstract:Abstract mVMC (many-variable Variational Monte Carlo) is an open-source software package based on the variational Monte Carlo Method applicable for a wide range of Hamiltonians for interacting fermion systems. In mVMC, we introduce more than ten thousands variational parameters and simultaneously optimize them by using the stochastic reconfiguration (SR) Method. In this paper, we explain basics and user interfaces of mVMC. By using mVMC, users can perform the calculation by preparing only one input file of about ten lines for widely studied quantum lattice models, and can also perform it for general Hamiltonians by preparing several additional input files. We show the benchmark results of mVMC for the Hubbard model, the Heisenberg model, and the Kondo-lattice model. These benchmark results demonstrate that mVMC provides ground-state and low-energy-excited-state wave functions for interacting fermion systems with high accuracy. Program summary Program title: mVMC Program Files doi: http://dx.doi.org/10.17632/xhgyp6ncvt.1 Licensing provisions: GNU General Public License version 3 Programming language: C External routines/libraries: MPI, BLAS, LAPACK, Pfapack, ScaLAPACK (optional) Nature of problem: Physical properties (such as the charge/spin structure factors) of strongly correlated electrons at zero temperature. Solution Method: Application software based on the variational Monte Carlo Method for quantum lattice model such as the Hubbard model, the Heisenberg model and the Kondo model. Unusual features: It is possible to perform the highly-accurate calculations for ground states in a wide range of theoretical Hamiltonians in quantum many-body systems. In addition to the conventional orders such as magnetic and/or charge orders, user can treat the anisotropic superconductivities within the same framework. This flexibility is the main advantage of mVMC.
