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

DOI10.1016/J.CPC.2014.12.021MaRDI QIDQ311631zbMATH OpenOpenAlexWikidataFDO

Authors Mohan Chen, Junchao Xia, Chen Huang, Johannes M. Dieterich, Linda Hung, Ilgyou Shin, Emily A. Carter

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

electronic structurefirst-principles methodskinetic energy density functionalmolecular dynamicsorbital-free density functional theory

Mathematics Subject Classification ID

Variational principles of physics (49S05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

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Cited in

(7)

• Symmetry breaking in the periodic Thomas-Fermi-Dirac-von Weizsäcker model
• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso
• Introducing \texttt{PROFESS 2.0}: a parallelized, fully linear scaling program for orbital-free density functional theory calculations
• CONUNDrum: a program for orbital-free density functional theory calculations
• Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
• Higher-order finite-difference formulation of periodic orbital-free density functional theory

Describes a project that uses

Uses Software

• PROFESS

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