Pseudodiagonalization-based wavefunction optimization with contracted planewave basis functions.

Stuart, Duncan W; Mosey, Nicholas J

Stuart, Duncan W; Mosey, Nicholas J.

Afiliación

Stuart DW; Department of Chemistry, 90 Bader Lane, Queen's University, Kingston, Ontario, Canada, K7L 3N6.
Mosey NJ; Department of Chemistry, 90 Bader Lane, Queen's University, Kingston, Ontario, Canada, K7L 3N6.

J Comput Chem ; 41(3): 184-193, 2020 Jan 30.

Article en En | MEDLINE | ID: mdl-31646667

Palabras clave

Hartree-Fock; contracted planewave basis functions; density functional theory; direct inversion of the iterative subspace; periodic electronic structure calculations; pseudodiagonalization; wavefunction convergence

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2020 Tipo del documento: Article Pais de publicación: Estados Unidos

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