Abstract
Relaxed constraint algorithms (RCA) were proposed to solve the extended Kohn-Sham problem. RCA consisted of allowing fractional occupancy of the molecular orbitals during minimization procedure. The simulatneous optimization of energy levels and the occupation numbers was broken through RCA. RCA provided better robustness properties than any other self-consistent field algorithms. The numerical solution of Kohn-Sham equation was lower in energy when computed with RCA.
| Original language | English |
|---|---|
| Pages (from-to) | 10616-10622 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 114 |
| Issue number | 24 |
| DOIs | |
| Publication status | Published - 22 Jun 2001 |
Fingerprint
Dive into the research topics of 'Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver