Quadratically convergent algorithm for fractional occupation numbers in density functional theory
| Autor: | Gabriel Turinici, Eric Cancès, Gustavo E. Scuseria, Konstantin N. Kudin |
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| Rok vydání: | 2003 |
| Předmět: |
Quadratic growth
010304 chemical physics Orbital-free density functional theory General Physics and Astronomy Electronic structure 01 natural sciences Constraint algorithm Atomic orbital Computational chemistry 0103 physical sciences Benchmark (computing) Applied mathematics Density functional theory Physical and Theoretical Chemistry Simultaneous optimization 010306 general physics Mathematics |
| Zdroj: | The Journal of Chemical Physics. 118:5364-5368 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | The numerical solution of the electronic structure problem in Kohn–Sham density functional theory may in certain cases yield fractional occupancy of the single-particle orbitals. In this paper, we propose a quadratically convergent approach for simultaneous optimization of orbitals and occupancies in systems with fractional occupation numbers (FONs). The starting guess for orbitals and FONs is obtained via the relaxed constraint algorithm. Numerical results are presented for benchmark cases. |
| Databáze: | OpenAIRE |
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