A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange-correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are
A standard grid for density functional calculations
β Scribed by Peter M.W Gill; Benny G Johnson; John A Pople
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 639 KB
- Volume
- 209
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The parallelization of density functional treatments of molecular electronic energy and first-order gradients is described, and the performance is documented. The quadrature required for exchange correlation terms and the treatment of exact Coulomb interaction scales virtually linearly up to 100 nod
## Abstract Optimized contracted Gaussian basis sets of doubleβzeta valence polarized (DZVP) quality for firstβrow transition metals are presented. The DZVP functions were optimized using the PWP86 generalized gradient approximation (GGA) functional and the B3LYP hybrid functional. For a careful an
The Euler-Lagrange equation in density functional theory is generally a differential (or integro-differential) equation. An integral equation for direct calculations has been obtained from the Euler-Lagrange equation. It is easier to solve the new equation numerically than the original differential
The cost of a density-functional calculation with three-dimensional integration remains to be order N 3 , although a large portion of the integration grid may have negligible effects on the generation of a matrix element, due to rapid decay of atomcentered basis functions with distance. This type of