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

DOI10.1016/j.cpc.2010.09.001zbMath1219.81264OpenAlexW2039091087MaRDI QIDQ546816

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

optimizationelectronic structureorbital-free density functional theory

Mathematics Subject Classification ID

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

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ATLAS: a real-space finite-difference implementation of orbital-free density functional theory ⋮ Issues and challenges in orbital-free density functional calculations ⋮ Augmented Lagrangian formulation of orbital-free density functional theory ⋮ Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso ⋮ Higher-order finite-difference formulation of periodic orbital-free density functional theory

Uses Software

• PROFESS