Truncated spherical-wave basis set for first-principles pseudopotential calculations

DOI10.1088/1751-8113/43/46/465205MaRDI QIDQ3058621zbMATH OpenOpenAlexWikidataFDO

Authors B. Monserrat, Peter D. Haynes

Publication date 3 December 2010

Published in Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL https://semanticscholar.org/paper/acdf1875b13ba700fc56093b2c1b760a63876d0b

zbMATH Keywords

density functional theory (DFT)Helmholtz equationplane-wave pseudopotential methodthree-centre integrals

Mathematics Subject Classification ID

Laplace operator, Helmholtz equation (reduced wave equation), Poisson equation (35J05) Statistical mechanics of solids (82D20)

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Cited in

(2)

• Iteratively generated pseudopotentials in electronic structure calculations
• Potential integrals in kubic harmonic basis set

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