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

DOI10.1016/S0010-4655(02)00461-7MaRDI QIDQ1862425zbMATH OpenOpenAlexWikidataFDO

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

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 structurebasis setlinear-scalingsystematic

Mathematics Subject Classification ID

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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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(8)

• Truncated spherical-wave basis set for first-principles pseudopotential calculations
• Practical error bounds for properties in plane-wave electronic structure calculations
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• scientific article; zbMATH DE number 2050855 (Why is no real title available?)
• Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
• Plane-wave implementation of the real-space \(K \cdot p\) formalism and continuum elasticity theory
• Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
• A new reciprocal space based method for treating long range interactions in ab initio and force-field based calculations for surfaces, wires and clusters

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