The Experts below are selected from a list of 505116 Experts worldwide ranked by ideXlab platform
Shinichi Miura - One of the best experts on this subject based on the ideXlab platform.
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Molecular Dynamics algorithms for quantum Monte Carlo methods
Chemical Physics Letters, 2009Co-Authors: Shinichi MiuraAbstract:In the present Letter, novel Molecular Dynamics methods compatible with corresponding quantum Monte Carlo methods are developed. One is a variational Molecular Dynamics method that is a Molecular Dynamics analog of quantum variational Monte Carlo method. The other is a variational path integral Molecular Dynamics method, which is based on the path integral Molecular Dynamics method for finite temperature systems by Tuckerman et al. [M. Tuckerman, B.J. Berne, G.J. Martyna, M.L. Klein, J. Chem. Phys. 99 (1993) 2796]. These methods are applied to model systems including the liquid helium-4, demonstrated to work satisfactorily for the tested ground state calculations.
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Molecular Dynamics algorithms for quantum Monte Carlo methods
Chemical Physics Letters, 2009Co-Authors: Shinichi MiuraAbstract:In the present Letter, novel Molecular Dynamics methods compatible with corresponding quantum Monte Carlo methods are developed. One is a variational Molecular Dynamics method that is a Molecular Dynamics analog of quantum variational Monte Carlo method. The other is a variational path integral Molecular Dynamics method, which is based on the path integral Molecular Dynamics method for finite temperature systems by Tuckerman et al. [M. Tuckerman, B.J. Berne, G.J. Martyna, M.L. Klein, J. Chem. Phys. 99 (1993) 2796]. These methods are applied to model systems including the liquid helium-4, demonstrated to work satisfactorily for the tested ground state calculations. © 2009 Elsevier B.V. All rights reserved
Barbara Kirchner - One of the best experts on this subject based on the ideXlab platform.
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Floating orbital Molecular Dynamics simulations.
Physical chemistry chemical physics : PCCP, 2014Co-Authors: Eva Perlt, Marc Brüssel, Barbara KirchnerAbstract:We introduce an alternative ab initio Molecular Dynamics simulation as a unification of Hartree-Fock Molecular Dynamics and the floating orbital approach. The general scheme of the floating orbital Molecular Dynamics method is presented. Moreover, a simple but sophisticated guess for the orbital centers is provided to reduce the number of electronic structure optimization steps at each Molecular Dynamics step. The conservation of total energy and angular momentum is investigated in order to validate the floating orbital Molecular Dynamics approach with and without application of the initial guess. Finally, a water monomer and a water dimer are simulated, and the influence of the orbital floating on certain properties like the dipole moment is investigated.
C. Z. Wang - One of the best experts on this subject based on the ideXlab platform.
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Material simulations with tight-binding Molecular Dynamics
Journal of Phase Equilibria, 1997Co-Authors: C. Z. WangAbstract:Tight-binding Molecular-Dynamics has recently emerged as a useful method for atomistic simulation study of realistic materials. The method incorporates electronic structure calculation into Molecular Dynamics through an empirical tight-binding Hamiltonian and bridges the gap between ab initio Molecular Dynamics and simulations using empirical classical potentials. This article reviews some achievements and discusses some recent developments in materials simulations with tight-binding Molecular Dynamics.
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Tight-binding Molecular Dynamics for materials simulations
Journal of Computer-Aided Materials Design, 1996Co-Authors: C. Z. WangAbstract:Tight-binding Molecular Dynamics has recently emerged as a useful method for atomistic simulation of the structural, dynamical and electronic properties of realistic materials. The method incorporates quantum-mechanical calculations into Molecular Dynamics through an empirical tight-binding Hamiltonian and bridges the gap between ab initio Molecular Dynamics and simulations using empirical classical potentials. In this paper, we review the accuracy, efficiency, and predictive power of the method and discuss some opportunities and challenges for future development.
Thomas D. Kühne - One of the best experts on this subject based on the ideXlab platform.
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Second generation Car–Parrinello Molecular Dynamics
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2014Co-Authors: Thomas D. KühneAbstract:Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many-body problems. With the advent of ab initio Molecular Dynamics (AIMD), where finite-temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly extended. This review is intended to outline the basic principles as well as being a survey of the field. Beginning with the derivation of Born–Oppenheimer Molecular Dynamics, the Car–Parrinello method and the recently devised Car–Parrinello-like approach to Born–Oppenheimer Molecular Dynamics, which unifies the best of both schemes are discussed. The predictive power of the latter second-generation Car–Parrinello Molecular Dynamics approach is demonstrated by several applications ranging from liquid metals to semiconductors and water. This development allows for ab initio simulations on much larger length and timescales than previously thought feasible. For further resources related to this article, please visit the WIREs website.
Jürg Hutter - One of the best experts on this subject based on the ideXlab platform.
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Car–Parrinello Molecular Dynamics
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2011Co-Authors: Jürg HutterAbstract:The Car–Parrinello (CP) method made Molecular Dynamics simulation with on-the-fly computation of interaction potentials from electronic structure theory computationally feasible. The method reformulates ab initio Molecular Dynamics (AIMD) as a two-component classical dynamical system. This approach proved to be valuable far beyond the original CP Molecular Dynamics method. The modern formulation of Born–Oppenheimer (BO) Dynamics is based on the same basic principles and can be derived from the same Lagrange function as the CP method. These time-reversible BO Molecular Dynamics methods allow higher accuracy and efficiency while providing similar longtime stability as the CP method. AIMD is used in many fields of computational physics and chemistry. Its applications are instrumental in fields as divers as enzymatic catalysis and the study of the interior of planets. With its versatility and predictive power, AIMD has become a major approach in atomistic simulations. © 2011 John Wiley & Sons, Ltd.
