Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method

DOI10.1016/S0021-9991(03)00069-XzbMath1023.81523WikidataQ56764398 ScholiaQ56764398MaRDI QIDQ1399615

Spencer D. Shellman, Krzysztof Sikorski, James P. Lewis, Kurt R. Glaesemann, Gregory A. Voth

Publication date: 30 July 2003

Published in: Journal of Computational Physics (Search for Journal in Brave)

zbMATH Keywords

electronic band-structure energy; FIREBALL; massively parallel linear-scaling

Mathematics Subject Classification ID

81-02: Research exposition (monographs, survey articles) pertaining to quantum theory

81-08: Computational methods for problems pertaining to quantum theory

81V70: Many-body theory; quantum Hall effect

82D20: Statistical mechanics of solids

81V55: Molecular physics

Uses Software

• CPMD
• GAUSSIAN

Cites Work

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Numerical Optimization