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Monte Carlo molecular modeling

About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.


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TL;DR: In this paper, an optimized version of the force bias scheme is presented for the Monte Carlo simulation of water in which the random walk of the individual molecule is biased in the direction of the forces and torque acting on the molecule.
Abstract: An optimized version of the force bias scheme is presented for the Monte Carlo simulation of water in which the random walk of the individual molecule is biased in the direction of the force and torque acting on the molecule. A new criterion is developed to judge the efficiency of sampling the configuration space by studying the translational and rotational diffusion of individual molecules during the random walk. The force bias method is compared with the uniform sampling method using ST2 water as an example, and with molecular dynamics. Similarities and differences between molecular dynamics and Monte Carlo are discussed with respect to pair correlations and energy distributions.

157 citations

Journal ArticleDOI
TL;DR: The quantum annealing scheme, even with a drastically simple form of kinetic energy, appears definitely superior to the classical one, when tested on a 1002-city instance of the standard TSPLIB.
Abstract: We propose a path-integral Monte Carlo quantum annealing scheme for the symmetric traveling-salesman problem, based on a highly constrained Ising-like representation, and we compare its performance against standard thermal simulated annealing. The Monte Carlo moves implemented are standard, and consist in restructuring a tour by exchanging two links (two-opt moves). The quantum annealing scheme, even with a drastically simple form of kinetic energy, appears definitely superior to the classical one, when tested on a 1002-city instance of the standard TSPLIB.

156 citations

Journal ArticleDOI
TL;DR: In this paper, a numerically exact approach to nonequilibrium real-time dynamics that is applicable to quantum impurity models coupled to biased noninteracting leads, such as those relevant to quantum transport in nanoscale devices, is proposed.
Abstract: We propose a numerically exact approach to nonequilibrium real-time dynamics that is applicable to quantum impurity models coupled to biased noninteracting leads, such as those relevant to quantum transport in nanoscale devices. The method is based on a diagrammatic Monte Carlo sampling of the real-time perturbation theory along the Keldysh contour. We benchmark the method on a noninteracting resonant-level model and, as a first nontrivial application, we study zero-temperature nonequilibrium transport through a vibrating molecule.

156 citations

Journal ArticleDOI
TL;DR: The Monte Carlo method is generalized to treat problems with distributed failure and repair rate data, and a batching technique is introduced and shown to result in substantial increases in computational efficiency for an example problem.

155 citations

Journal ArticleDOI
TL;DR: In this paper, the authors define accurate and compact trial wavefunctions leading to small statistical and fixed-node errors in quantum Monte Carlo (QMC) calculations, and propose a new wave function for QMC calculations.
Abstract: Defining accurate and compact trial wavefunctions leading to small statistical and fixed-node errors in quantum Monte Carlo (QMC) calculations is still a challenging problem. Here we propose to mak...

155 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202313
202242
20212
20203
20198
201853