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.

Exchange and correlation in silicon

Abstract: A combination of the coupling constant integration technique and the quantum Monte Carlo method is used to investigate the most relevant quantities in Kohn-Sham density-functional theory. Variational quantum Monte Carlo is used to construct realistic many-body wave functions for diamond-structure silicon at different values of the Coulomb coupling constant. The exchange-correlation energy density along with the coupling constant dependence and the coupling-constant-integrated form of the pair-correlation function, the exchangecorrelation hole, and the exchange-correlation energy are presented. Comparisons of these functions are made with results obtained from the local-density approximation, the average density approximation, the weighted density approximation, and the generalized gradient approximation. We discuss reasons for the success of the local-density approximation. The insights provided by this approach will make it possible to carry out stringent tests of the effectiveness of exchange-correlation functionals and in the long term aid in the search for better functionals. @S0163-1829~98!02115-8#

Monte Carlo Simulation for Particle and γ-Ray Emissions in Statistical Hauser-Feshbach Model

Abstract: Monte Carlo simulations for particle and γ-ray emissions from a compound nucleus based on the Hauser-Feshbach statistical theory with pre-equilibrium emission are performed. The simulation yields reliable nuclear-reaction-wise energy spectra, or so-called exclusive spectra, for emitted neutrons and γ-rays, which are required in particle transport calculations for nuclear applications. The Monte Carlo method is applied to neutron-induced nuclear reactions on 56Fe, and the results are compared with a traditional deterministic method. The neutron and γ-ray emission correlation is examined by gating on an 847 keV γ-ray that is produced by an inelastic scattering process. The partial γ-ray energy spectra for different γ-ray multiplicities are inferred using this Monte Carlo method. In addition, we investigate a correlation between two neutrons in the (n,2n) reaction.

Monte Carlo Fourier path integral methods in chemical dynamics

Abstract: Monte Carlo Fourier path integral methods are discussed, both with respect to their use for equilibrium statistical mechanics and to their use in chemical dynamics. It is argued that such techniques offer a practical, direct route to complex temperature density matrix elements necessary to implement recent quantum reactive flux formalisms. Applications to a one‐dimensional test problem (the Eckart barrier) are discussed. A simple (classical) approximation scheme involving a temperature‐dependent effective potential is also considered.

MCSim: A Monte Carlo Simulation Program

Abstract: MCSim consists of two pieces, a model generator and a simulation engine. The model generator, mod , was created to facilitate the model maintenance and simulation definition, while keeping execution time fast. Other programs have been created to the same end, the Matlab family of graphical interactive programs being some of the more general and easy to use. Still, many available tools are not optimal for performing time and computer intensive Monte Carlo analysis. MCSim was created specifically to this end: to perform Monte Carlo analysis in a highly optimized, and easy to maintain environment.