First principles simulation of surfaces and interfaces

DOI10.1016/S0010-4655(01)00171-0zbMath0988.81571WikidataQ59696654 ScholiaQ59696654MaRDI QIDQ5943240

N. M. Harrison

Publication date: 14 July 2002

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

zbMATH Keywords

all-electron local basis set code CRYSTALCCP3 collaborationhybrid density functionalsplane wave pseudopotential code CASTEP

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)

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