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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
... 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
... plane-wave and local orbitals method. Vienna University of Technology, Austria http://www.wien2k.at/index.html Table 2 Atomistic simulations (molecular dynamics, Monte Carlo) Inputs: interaction scheme, potentials, methodologies, benchmarks. Outputs: thermodynamics, reaction pathways...