Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

Published 2015 View Full Article

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Title
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Authors
Keywords
Orbital-free density functional theory, Kinetic energy density functional, First-principles methods, Electronic structure, Molecular dynamics
Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 190, Issue -, Pages 228-230
Publisher
Elsevier BV
Online
2015-01-24
DOI
10.1016/j.cpc.2014.12.021

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