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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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Journal ArticleDOI
TL;DR: It is explained how cancellation of the positive and negative particles sampling the wave function ensures convergence to a stochastic representation of the many-fermion ground state and accounts for the characteristic population dynamics observed in simulations.
Abstract: The recently proposed full configuration interaction quantum Monte Carlo method allows access to essentially exact ground-state energies of systems of interacting fermions substantially larger than previously tractable without knowledge of the nodal structure of the ground-state wave function. We investigate the nature of the sign problem in this method and how its severity depends on the system studied. We explain how cancellation of the positive and negative particles sampling the wave function ensures convergence to a stochastic representation of the many-fermion ground state and accounts for the characteristic population dynamics observed in simulations.

115 citations

Book ChapterDOI
12 Jun 1995
TL;DR: A 5D tree structure to cache illumination information gained during Monte Carlo ray tracing is presented and it is adaptive and makes abstraction of the complexity of the input scene automatically.
Abstract: In this paper we present a 5D tree structure to cache illumination information gained during Monte Carlo ray tracing. The structure is elegant and simple to use. It is adaptive and makes abstraction of the complexity of the input scene automatically.

115 citations

Journal ArticleDOI
TL;DR: In this paper, the authors propose a Monte Carlo algorithm to deform the integration region in the complex plane to a Lefschetz thimble, which is then used to sample the dominant thimble.
Abstract: A possible solution of the notorious sign problem preventing direct Monte Carlo calculations for systems with nonzero chemical potential is to deform the integration region in the complex plane to a Lefschetz thimble. We investigate this approach for a simple fermionic model. We introduce an easy to implement Monte Carlo algorithm to sample the dominant thimble. Our algorithm relies only on the integration of the gradient flow in the numerically stable direction, which gives it a distinct advantage over the other proposed algorithms. We demonstrate the stability and efficiency of the algorithm by applying it to an exactly solvable fermionic model and compare our results with the analytical ones. We report a very good agreement for a certain region in the parameter space where the dominant contribution comes from a single thimble, including a region where standard methods suffer from a severe sign problem. However, we find that there are also regions in the parameter space where the contribution from multiple thimbles is important, even in the continuum limit.

115 citations

Journal ArticleDOI
TL;DR: This work proposes a method which allows the parallel generation of MC moves, and which is especially useful for simulations with unavoidably low acceptance rates, such as for long chain molecules.
Abstract: The Monte Carlo (MC) method is an important tool in sampling the state space of a chosen statistical ensemble. It allows the study of thermodynamic averages of configurational properties by generating ``moves'' in a system and accepting or rejecting the thus generated new state depending on the energy of the new system and/or a random choice. These moves are intrinsically sequential and complicate parallel implementation. We propose a method which allows the parallel generation of MC moves, and which is especially useful for simulations with unavoidably low acceptance rates, such as for long chain molecules.

115 citations

Journal ArticleDOI
TL;DR: An off-lattice Monte Carlo calculation of the equilibrium properties of a monodisperse polymer brush in a good solvent finds that the density profile is in agreement with the results of self-consistent field theory.
Abstract: We report an off-lattice Monte Carlo calculation of the equilibrium properties of a monodisperse polymer brush in a good solvent. We find that the density profile, in general, is in agreement with the results of self-consistent field theory, with some discrepancies observed near the wall and at the tail of the profile. Other quantities, such as the probability distribution of monomers, the average bond orientation, and the relative mean square displacement of monomers, are also compared with the results of the self-consistent field theory.

115 citations


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