✦ LIBER ✦

The theory of density functional gradient series

✍ Scribed by J.C. Stoddart

Book ID: 107855214
Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 286 KB
Volume: 63
Category: Article
ISSN: 0038-1098
DOI: 10.1016/0038-1098(87)90663-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theory of density functional gradient se

Theory of density functional gradient series

✍ J.C. Stoddart 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 156 KB

Density-gradient analysis for density fu

Density-gradient analysis for density functional theory: Application to atoms

✍ Aleš Zupan; John P. Perdew; Kieron Burke; Mauro Causà 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 281 KB 👁 2 views

We present an analysis of local or semilocal density functionals for the Ž exchange᎐correlation energy by decomposing them into their gradients r local Seitz s . Ž . Ž . radius , relative spin polarization , and s reduced density gradient . We explain the numerical method pertaining to this kind of

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

Water dimer properties in the gradient-c

Water dimer properties in the gradient-corrected density functional theory

✍ K. Laasonen; F. Csajka; M. Parrinello 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 192 KB

Using a gradient-corrected version of the local density approximation to the energy density functional we calculate the structural properties of the water dimer. We find that without gradient corrections the local density approximation gives realistic results for the intramolecular properties, but f

Density-functional gradient series with

Density-functional gradient series with normalized exchange-correlation hole

✍ J.C. Stoddart 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 150 KB

Performance of Gradient-Corrected and Hy

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

✍ Chan, Bun; Gill, Peter M. W.; Radom, Leo 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 227 KB