Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

DOI10.1016/S0010-4655(01)00248-XzbMath0994.81148arXivcond-mat/0111322OpenAlexW2004766820WikidataQ60264764 ScholiaQ60264764MaRDI QIDQ5953492

Peter D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris, Chris J. Pickard, Mike C. Payne

Publication date: 8 October 2002

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

Full work available at URL: https://arxiv.org/abs/cond-mat/0111322

zbMATH Keywords

fast Fourier transformsdensity functional theorylinear-scalingregular real space gridsimulation cell

Mathematics Subject Classification ID

Atomic physics (81V45) Many-body theory; quantum Hall effect (81V70) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

Related Items (3)

Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy ⋮ A small box fast Fourier transformation method for fast Poisson solutions in large systems ⋮ Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP

Cites Work

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