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pseudopotential plane wave method

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Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005429
EISBN: 978-1-62708-196-2
... and limitations. It describes the basic procedures for calculating essential structural properties in metal alloys. The article reviews the approximations and computational details of the pseudopotential plane wave methods used in metal systems. It provides information on the applications of DFT methods in metal...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005544
EISBN: 978-1-62708-197-9
... simulations. Accelrys www.castep.org www.accelrys.com DACAPO DACAPO is a total-energy program based on density functional theory. It uses a plane-wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudopotentials. Technical University...