Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.
type: Item
instance of: scholarly article
title: Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.
zbMATH Open document ID: 1174.81301
DOI: 10.1016/S0010-4655(02)00456-3
author: J. M. Hayes
author: J. C. Greer
published in: Computer Physics Communications
publication date: 2003-03-19T00:00:00Z
Mathematics Subject Classification ID: 81-08
zbMATH DE Number: 1884796
zbMATH Keywords: molecular mechanics
zbMATH Keywords: forcefields
zbMATH Keywords: atomistic simulation
zbMATH Keywords: parameter extraction
MaRDI profile type: Publication
cites work: Optimization by Simulated Annealing
cites work: Equation of State Calculations by Fast Computing Machines
description: scientific article; zbMATH DE number 1884796