Pulay forces in density functional theory for periodic and molecular systems

DOI10.1016/S0375-9601(02)00615-1zbMath0996.81529MaRDI QIDQ1604998

Zijing Lin

Publication date: 10 July 2002

Published in: Physics Letters. A (Search for Journal in Brave)

zbMATH Keywords

computing force costsingle self-consistent field cycle

Mathematics Subject Classification ID

Molecular physics (81V55)

Cites Work

• Forces in Molecules

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