Numerical Methods for Electronic Structure Calculations of Materials
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Publication:5189655
DOI10.1137/060651653zbMath1185.82004OpenAlexW2091127828MaRDI QIDQ5189655
James R. Chelikowsky, Yousef Saad, Suzanne M. Shontz
Publication date: 10 March 2010
Published in: SIAM Review (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1137/060651653
nonlinear eigenvalue problemquantum mechanicsdensity functional theoryelectronic structureKohn-Sham equationpseudopotentials
Numerical optimization and variational techniques (65K10) Methods of quasi-Newton type (90C53) Iterative numerical methods for linear systems (65F10) Finite difference methods for boundary value problems involving PDEs (65N06) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Methods of reduced gradient type (90C52)
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