A Constrained Optimization Algorithm for Total Energy Minimizationin Electronic Structure Calculation
A new direct constrained optimization algorithm forminimizing the Kohn-Sham (KS) total energy functional is presented inthis paper. The key ingredients of this algorithm involve projecting thetotal energy functional into a sequences of subspaces of small dimensionsand seeking the minimizer of total energy functional within eachsubspace. The minimizer of a subspace energy functional not only providesa search direction along which the KS total energy functional decreasesbut also gives an optimal "step-length" to move along this searchdirection. A numerical example is provided to demonstrate that this newdirect constrained optimization algorithm can be more efficient than theself-consistent field (SCF) iteration.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Director. Office of Science. Office of AdvancedScientific Computing Research
- DOE Contract Number:
- DE-AC02-05CH11231
- OSTI ID:
- 900700
- Report Number(s):
- LBNL-57434; JCTPAH; R&D Project: K11116; BnR: KJ0101030; TRN: US0702405
- Journal Information:
- Journal of Computational Physics, Vol. 217; Related Information: Journal Publication Date: 2006; ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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