Low complexity algorithms for electronic structure calculations

DOI10.1006/JCPH.1995.1097MaRDI QIDQ1891099zbMATH OpenOpenAlexFDO

Authors Stefan Goedecker

Publication date 28 May 1995

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

Copyright license Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Full work available at URL https://doi.org/10.1006/jcph.1995.1097

zbMATH Keywords

density matrixdirect methodseigenfunction expansionelectronic structure calculationsHamiltonianlocalized orbitalslow complexity algorithms

Mathematics Subject Classification ID

Eigenfunctions, eigenfunction expansions, completeness of eigenfunctions of ordinary differential operators (34L10) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15) Electromagnetic interaction; quantum electrodynamics (81V10)

Review text

This paper is concerned with electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix. Two classes of methods are presented in this paper: direct methods which calculate all quantities, such as the charge density, directly without the intermediate step of orbitals and localized orbital methods.

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• Towards reduced basis approaches in ab initio electronic structure computations
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• Preconditioning orbital minimization method for planewave discretization
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