Web22 aug. 2016 · HRMC is an atomistic Monte Carlo modelling code that trials atomic configurations, while fitting experimentally motivated constraints and simultaneously minimizing the energy using some empirical interatomic potentials. Ideal for recovering atomistic models consistent with both experimental data and theoretical chemistry. Web28 okt. 2006 · We apply a simulation protocol based on the reverse Monte Carlo (RMC) method, which incorporates an energy constraint, to model porous carbons. This method …
Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies
Web5 sep. 2024 · We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT) simulations. The trajectories are generated on an approximate machine learning (ML) … Web1 mrt. 2013 · This method is referred to as the hybrid reverse Monte Carlo (HRMC) method. The idea of this paper is to test the validity of a combined potential model of coulomb and Lennard-Jones in a fluoride... rayner property group
Study of amorphous boron carbide (a-Bx - ScienceDirect
Web25 mrt. 2013 · The choice of appropriate interaction models is among the major disadvantages of conventional methods such as molecular dynamics and Monte Carlo simulations. On the other hand, the so-called reverse Monte Carlo (RMC) method, based on experimental data, can be applied without any interatomic and/or intermolecular … Web31 jan. 2007 · Hybrid approach for generating realistic amorphous carbon structure using Metropolis and reverse Monte Carlo. Mol. Simul. , 28: 927 [Taylor & Francis Online] , [Web of Science ®] , [Google Scholar] ]. Web1 jun. 2014 · The Hybrid Reverse Monte Carlo (HRMC) code models the atomic structure of materials via the use of a combination of constraints including experimental diffraction … rayner real estate bacchus marsh