Potential Optimization Software for Materials (POSMat)

Abstract

The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most ubiquitous. Descriptions of the empirical formalisms and targetable properties available are given. POSMat includes multiple tools, including schemes and strategies to aid in the optimization process. Samples of the inputs and outputs are given as well as an example for fitting an MgO Buckingham potential, which illustrates how the targeted properties can influence the results of a developed potential. Approaches and tools for the expansion of POSMat to other interatomic descriptions and optimization algorithms are described.

Department(s)

Physics

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Algorithms; Computer Operating Systems; Computer Software; Iterative Methods; Linux; Molecular Dynamics; Open Source Software; Optimization; Problem Oriented Languages; Software Testing; Atomic-Scale Simulations; Atomistic Simulations; Catalogue Identifiers; Interatomic Potential; Iterative Optimization; Optimization Algorithms; Optimization Software; Potential Development; Materials Properties; Optimization; Software

International Standard Serial Number (ISSN)

0010-4655

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2016 Elsevier, All rights reserved.

Publication Date

01 Jun 2016

Link to Full Text

Share

 
COinS