Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
DOI10.1016/j.cpc.2014.12.021zbMath1344.81010OpenAlexW2043015819WikidataQ58758123 ScholiaQ58758123MaRDI QIDQ311631
Junchao Xia, Emily A. Carter, Mohan Chen, Linda Hung, Johannes M. Dieterich, Chen Huang, Ilgyou Shin
Publication date: 13 September 2016
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2014.12.021
molecular dynamicselectronic structurefirst-principles methodskinetic energy density functionalorbital-free density functional theory
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