Automatic code generation in density functional theory

DOI10.1016/S0010-4655(01)00148-5MaRDI QIDQ5938261zbMATH OpenOpenAlexWikidataFDO

Authors R. Strange, Frederick R. Manby, P. J. Knowles

Publication date 9 December 2001

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(01)00148-5

zbMATH Keywords

Bourne shelldfautoexchange-correlation kernelFortran codeintegration gridKohn-Sham programLA\TeX\ documentationMaple

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)

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Cited in

(3)

• dfauto
• A program to generate a basis set adaptive radial quadrature grid for density functional theory
• Plato: A localised orbital based density functional theory code

Describes a project that uses

Uses Software

• MOLPRO
• Maple
• LaTeX

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