Parallel empirical pseudopotential electronic structure calculations for million atom systems

DOI10.1006/JCPH.2000.6440zbMath0963.65110OpenAlexW1971313434MaRDI QIDQ1979124

Yanyan Li

Publication date: 26 November 2000

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://semanticscholar.org/paper/9456302b01e89efc82b7df4a3292602704960e88

zbMATH Keywords

performancealgorithmparallel computationdensity functional theoryconjugate gradientselectronic structurequantum dotspseudopotentialfolded spectrum methodlarge semiconductor nanostructure systemsmillion atom systems

Mathematics Subject Classification ID

Estimates of eigenvalues in context of PDEs (35P15) Schrödinger operator, Schrödinger equation (35J10) Parallel numerical computation (65Y05) Atomic physics (81V45) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

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Cites Work

• Unnamed Item
• Thick-restart Lanczos method for electronic structure calculations
• A new method for diagonalising large matrices

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