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A standard grid for density functional calculations

✍ 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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πŸ“œ SIMILAR VOLUMES


A rotationally invariant procedure for d
✍ Benny G. Johnson; Peter M.W. Gill; John A. Pople πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 732 KB

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

Performance of parallel TURBOMOLE for de
✍ Von Arnim, Malte; Ahlrichs, Reinhart πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 292 KB πŸ‘ 2 views

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

Newly developed basis sets for density f
✍ S. Chiodo; N. Russo; E. Sicilia πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 155 KB

## Abstract Optimized contracted Gaussian basis sets of double‐zeta valence polarized (DZVP) quality for first‐row 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

A pseudo-scattering technique for bound
✍ P.K. Chattaraj πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 219 KB

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

Exploring Sparsity in Three-Dimensional
✍ L. Lou πŸ“‚ Article πŸ“… 2000 πŸ› Elsevier Science 🌐 English βš– 105 KB

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