Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges

DOI10.1051/m2an:2007022zbMath1135.81381MaRDI QIDQ5447902

Konstantin N. Kudin, Gustavo E. Scuseria

Publication date: 20 March 2008

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: http://www.numdam.org/item?id=M2AN_2007__41_2_281_0

Mathematics Subject Classification ID

65K10: Numerical optimization and variational techniques

35P30: Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs

81-08: Computational methods for problems pertaining to quantum theory

81V55: Molecular physics

65B99: Acceleration of convergence in numerical analysis

Related Items

Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations, An analysis for the DIIS acceleration method used in quantum chemistry calculations, Local exchange potentials for electronic structure calculations

Uses Software

• GAUSSIAN

Cites Work

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