Optimized local basis set for Kohn–Sham density functional theory
✍ Scribed by Lin Lin; Jianfeng Lu; Lexing Ying; Weinan E
- Book ID
- 113695264
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 548 KB
- Volume
- 231
- Category
- Article
- ISSN
- 0021-9991
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📜 SIMILAR VOLUMES
The performance of four commonly used density functionals VWN, BLYP, BP91, and Becke's original three-parameter approximation to the adiabatic connection formula, referred to herein as the adiabatic connection method or . w ACM was studied with a series of six Gaussian-type atomic basis sets DZP, Ž
We have developed procedures for determining the potential, electron density, and current at a planar metal surface with an applied static field in vacuum. These calculations are made using density-functional theory within the local density Ž . approximation LDA for the Kohn᎐Sham exchange and correl