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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: In this paper, a new subset simulation approach is proposed for reliability estimation for dynamical systems subject to stochastic excitation, which employs splitting of a trajectory that reaches an intermediate failure level into multiple trajectories subsequent to the corresponding first passage time.

124 citations

Journal ArticleDOI
TL;DR: Improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion MonteCarlo (LRDMC) algorithms are proposed and two simple upgrades of the DMC method are presented which guarantee the variational property in a size-consistent manner.
Abstract: We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a scheme recently devised to treat nonlocal pseudopotential in a variational way. We show that such scheme—when applied to large enough systems—maintains its effectiveness only at correspondingly small enough time-steps, and we present two simple upgrades of the method which guarantee the variational property in a size-consistent manner. For the LRDMC method, which is size-consistent and variational by construction, we enhance the computational efficiency by introducing: (i) an improved definition of the effective lattice Hamiltonian which remains size-consistent and entails a small lattice-space error with a known leading term and (ii) a new randomization method for the positions of the lattice knots which requires a single lattice-space

124 citations

Journal ArticleDOI
TL;DR: In this paper, a Monte Carlo simulation of a model heterogeneous catalytic chemical reaction which is deterministically monostable was performed and it was shown that the behavior of this system is a consequence of the interaction of noise with the spatial degrees of freedom on the model catalytic surface.
Abstract: We find a noise-induced transition to bistability in a Monte Carlo simulation of a model heterogeneous catalytic chemical reaction which is deterministically monostable. Analysis of the probability density function and the correlation integral of time series of this model indicates the existence and central role of noise in this transition. We find that the behavior of this system is a consequence of the interaction of noise with the spatial degrees of freedom on the model catalytic surface.

123 citations

Journal ArticleDOI
TL;DR: In this article, a Monte Carlo algorithm is described which concentrates sampling in the neighborhood of the solute molecule in calculations on dilute solutions, which improves the computational efficiency in the determination of many solution properties.

123 citations


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