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

zbMATH Keywords

molecular dynamicselectronic structurefirst-principles methodskinetic energy density functionalorbital-free density functional theory

Mathematics Subject Classification ID

Related Items (3)

ATLAS: a real-space finite-difference implementation of orbital-free density functional theory ⋮ Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory ⋮ Symmetry breaking in the periodic Thomas-Fermi-Dirac-von Weizsäcker model

Uses Software

• PROFESS

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