A constrained optimization algorithm for total energy minimization in electronic structure calculations

Journal Article · Wed Sep 20 00:00:00 EDT 2006 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2006.01.030· OSTI ID:20840350

Chao, Yang ^[1]; Meza, Juan C ^[1]; Linwang, Wang ^[1]

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1. Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720 (United States)

A new direct constrained optimization algorithm for minimizing the Kohn-Sham (KS) total energy functional is presented in this paper. The key ingredients of this algorithm involve projecting the total energy functional into a sequence of subspaces of small dimensions and seeking the minimizer of total energy functional within each subspace. The minimizer of a subspace energy functional not only provides a search direction along which the KS total energy functional decreases but also gives an optimal 'step-length' to move along this search direction. Numerical examples are provided to demonstrate that this new direct constrained optimization algorithm can be more efficient than the self-consistent field (SCF) iteration.

• OSTI ID: 20840350
• Journal Information: Journal of Computational Physics, Vol. 217, Issue 2; Other Information: DOI: 10.1016/j.jcp.2006.01.030; PII: S0021-9991(06)00032-5; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALGORITHMS
EIGENVALUES
ELECTRONIC STRUCTURE
MINIMIZATION
NONLINEAR PROBLEMS
SELF-CONSISTENT FIELD