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
β¦ LIBER β¦
Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method
β Scribed by Roger T. Gallant; Alain St-Amant
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 388 KB
- Volume
- 256
- Category
- Article
- ISSN
- 0009-2614
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