✦ LIBER ✦

Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction

✍ Scribed by Chan, Bun; Gill, Peter M. W.; Radom, Leo

Book ID: 118132037
Publisher: American Chemical Society
Year: 2012
Tongue: English
Weight: 227 KB
Volume: 8
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct300603d

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Bonding properties of IIA and IIB dimers

Bonding properties of IIA and IIB dimers in density functional theory with gradient corrections to the local density approximation

✍ G. Ortiz; P. Ballone 📂 Article 📅 1991 🏛 Springer 🌐 English ⚖ 348 KB

Hybrid and gradient-corrected density fu

Hybrid and gradient-corrected density functional theory computations of the cubane infrared and raman spectra

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 336 KB

Exploring the limits of gradient correct

Exploring the limits of gradient corrections in density functional theory

✍ Becke, Axel D. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 2 views

We have recently proposed a simple and systematic approach to the generation of exchange-correlation functionals in density-functional theory by linear least-squares fitting to accurate thermochemical reference data. In a series of four publications, new functionals with gradient corrections of firs

Description of core excitations by time-

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

✍ Yutaka Imamura; Takao Otsuka; Hiromi Nakai 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB 👁 1 views

## Abstract Time‐dependent density functional theory (TDDFT) is employed to investigate exchange‐correlation‐functional dependence of the vertical core‐excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi

The relative performance of the local de

The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal–ligand distances in Werner-type and organometallic complexes

✍ Mark R. Bray; Robert J. Deeth; Veronica J. Paget; Paul D. Sheen 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 157 KB 👁 2 views

Optimized metal᎐ligand M᎐L bond lengths for 17 classical Werner-type transition-metal Ž . complexes were calculated using the local density approximation LDA and a gradient-Ž . ## corrected GC extension. GCs lengthen the bonds by between 0.02 and 0.09 A relative to ˚the LDA results. The latter ran

Lattice density-functional theory of sur

Lattice density-functional theory of surface melting: the effect of a square-gradient correction

✍ Prestipino, Santi 📂 Article 📅 2003 🏛 Institute of Physics 🌐 English ⚖ 325 KB