Lecture Notes on First-Principles Methods Using a Plane-Wave Basis Set (Part 3)

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 3)

Masanori Kohyama

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Keywords: plane-wave basis, Fourier series expansion, Hamiltonian matrix, total energy, separable non-local pseudopotential, Ewald method, fast Fourier transformation

JOURNAL FREE ACCESS

2022 Volume 61 Issue 11 Pages 782-791

DOI https://doi.org/10.2320/materia.61.782

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