✦ LIBER ✦

A rotationally invariant procedure for density functional calculations

✍ Scribed by Benny G. Johnson; Peter M.W. Gill; John A. Pople

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 732 KB
Volume: 220
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00199-5

No coin nor oath required. For personal study only.

✦ Synopsis

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 presented. In particular, such a scheme is necessary to remove the difficulties previously encountered in calculating Kahn-Sham harmonic vibrational frequencies for low-lying modes.

📜 SIMILAR VOLUMES

A standard grid for density functional c

A standard grid for density functional calculations

✍ Peter M.W Gill; Benny G Johnson; John A Pople 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 639 KB

A rotationally invariant two-phase schem

A rotationally invariant two-phase scheme for corner detection

✍ Hsin-Teng Sheu; Wu-Chih Hu 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 562 KB

Performance of parallel TURBOMOLE for de

Performance of parallel TURBOMOLE for density functional calculations

✍ Von Arnim, Malte; Ahlrichs, Reinhart 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 292 KB 👁 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

Newly developed basis sets for density functional calculations

✍ S. Chiodo; N. Russo; E. Sicilia 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 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

Translational and rotational invariance

Translational and rotational invariance requisites for density functional derivatives

✍ Daniel P. Joubert 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB

Translational and rotational invariance of functionals lead to hierarchies of equations between successive derivatives. These hierarchies allow alternating series expansions of some density functionals in terms of functional derivatives and charge density. Translational and rotational invariance als

A pseudo-scattering technique for bound

A pseudo-scattering technique for bound state calculations within density functional theory

✍ P.K. Chattaraj 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 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