Materia Japan
Online ISSN : 1884-5843
Print ISSN : 1340-2625
ISSN-L : 1340-2625
Lecture Notes on First-Principles Methods Using a Plane-Wave Basis Set (Part 4)
Masanori Kohyama
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Keywords: Hellmann-Feynman force, first-principles molecular dynamics, Car-Parrinello method, Gram-Schmidt orthogonalization, conjugate-gradient method, subspace diagonalization, block Davidson method, RMM-DIIS method, charge mixing
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2022 Volume 61 Issue 12 Pages 878-886

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