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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.


Papers
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Journal ArticleDOI
TL;DR: A review of the most commonly used Quantum Monte Carlo (QMC) algorithms for many-body problems in solid state physics can be found in this paper, where the authors give an overview of the principles of these methods, their strengths and weaknesses.

147 citations

Journal ArticleDOI
TL;DR: In this paper, the authors presented results obtained from extensive Monte Carlo simulations of domain growth in the two-dimensional spin-exchange kinetic Ising model with equal numbers of up and down spins.
Abstract: Results obtained from extensive Monte Carlo simulations of domain growth in the two-dimensional spin-exchange kinetic Ising model with equal numbers of up and down spins are presented. Using different measures of domain size---including the pair-correlation function, the energy, and circularly-averaged structure factor---the domain size is determined (at T=0.5${T}_{c}$) as a function of time for times up to ${10}^{6}$ Monte Carlo steps. The growth law R(t)=A+${\mathrm{Bt}}^{1/3}$ is found to provide an excellent fit (within 0.3%) to the data, thus indicating that at long times the classical value of (1/3 for the exponent is correct. It is pointed out that this growth law is equivalent to an effective exponent for all times (as given by Huse) ${n}_{\mathrm{eff}}$(t)=(1/3-1)/3 C/R(t). No evidence for logarithmic behavior is seen. The self-averaging properties of the various measures of domain size and the variation of the constants A and B with temperature are also discussed. In addition, the scaling of the structure factor and anisotropy effects due to the lattice are examined.

146 citations

Journal ArticleDOI
TL;DR: The critical temperature for the two-dimensional XY model on a square lattice is determined to within a few tenths of a percent by combining Monte Carlo simulations with a lattice size scaling relation.
Abstract: The critical temperature for the two-dimensional XY model on a square lattice is determined to within a few tenths of a percent by combining Monte Carlo simulations with a lattice size scaling relation.

146 citations

Journal ArticleDOI
TL;DR: In this article, a new method for the stabilization of the sign problem in the Green Function Monte Carlo technique is devised for real lattice Hamiltonians and is based on an iterative ''stochastic reconfiguration'' scheme which introduces some bias but allows a stable simulation with constant sign.
Abstract: A new method for the stabilization of the sign problem in the Green Function Monte Carlo technique is proposed. The method is devised for real lattice Hamiltonians and is based on an iterative ''stochastic reconfiguration'' scheme which introduces some bias but allows a stable simulation with constant sign. The systematic reduction of this bias is in principle possible. The method is applied to the frustrated J1-J2 Heisenberg model, and tested against exact diagonalization data. Evidence of a finite spin gap for J2/J1 >~ 0.4 is found in the thermodynamic limit.

146 citations

Journal ArticleDOI
TL;DR: This paper demonstrates that the Monte Carlo simulation method is fully compatible with the conventional uncertainty estimation methods for linear systems and systems that have small uncertainties.

145 citations


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