Gradients of the total energy with respect to nuclear displacements using fractionally occupied orbitals within a linear combination of Gaussian-type orbitals density-functional theoretical approach are discussed. Expressions for the gradient in the fractional occupation number solution as well as f
✦ LIBER ✦
Density-functional energies and forces with Gaussian-broadened fractional occupations
✍ Scribed by Elsässer, C.; Fähnle, M.; Chan, C. T.; Ho, K. M.
- Book ID
- 121689437
- Publisher
- The American Physical Society
- Year
- 1994
- Tongue
- English
- Weight
- 175 KB
- Volume
- 49
- Category
- Article
- ISSN
- 1098-0121
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