Introducing \texttt{PROFESS 2.0}: a parallelized, fully linear scaling program for orbital-free density functional theory calculations

DOI10.1016/J.CPC.2010.09.001MaRDI QIDQ546816zbMATH OpenOpenAlexFDO

Authors Linda Hung, Ilgyou Shin, Gregory S. Ho, Vincent L. Lignères, Emily A. Carter, Chen Huang

Publication date 30 June 2011

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2010.09.001

zbMATH Keywords

electronic structureoptimizationorbital-free density functional theory

Mathematics Subject Classification ID

Variational principles of physics (49S05) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

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Cited in

(10)

• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• Issues and challenges in orbital-free density functional calculations
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• Augmented Lagrangian formulation of orbital-free density functional theory
• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• \textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis
• \(AMP^2\): a fully automated program for \textit{ab initio} calculations of crystalline materials
• Plato: A localised orbital based density functional theory code
• Higher-order finite-difference formulation of periodic orbital-free density functional theory

Describes a project that uses

Uses Software

• PROFESS

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