Total-energy calculations on a real space grid with localized functions and a plane-wave basis.

DOI10.1016/S0010-4655(02)00461-7zbMath1174.82312OpenAlexW2125149439WikidataQ60264742 ScholiaQ60264742MaRDI QIDQ1862425

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

Publication date: 19 March 2003

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(02)00461-7

zbMATH Keywords

FFTdensity functional theoryelectronic structurelinear-scalingbasis setsystematic

Mathematics Subject Classification ID

Related Items (2)

Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP ⋮ Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions

Cites Work

• Analytic Properties of Bloch Waves and Wannier Functions
• Some Recent Advances in Density Matrix Theory
• The Structure of Electronic Excitation Levels in Insulating Crystals

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