The SIESTA method for ab initio order-N materials simulation
✍ Scribed by Artacho, Emilio; Gale, Julian D; Soler, José M; García, Alberto; Junquera, Javier; Ordejón, Pablo; Sánchez-Portal, Daniel
- Book ID
- 111867966
- Publisher
- Institute of Physics
- Year
- 2002
- Tongue
- English
- Weight
- 365 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0953-8984
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The application of the simulated ab-initio molecular orbital (SAhIO) method -a new non-empirical techniqueto the band structure of polymers is reported. The method uses full ab-initio results on small molecules to construct for polymers molecular orbitals which simulate those obtained from full ab-i
A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb