✦ LIBER ✦

The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional

✍ Scribed by Gould, Tim; Dobson, John F.

Book ID: 118227532
Publisher: American Institute of Physics
Year: 2013
Tongue: English
Weight: 482 KB
Volume: 138
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4773284

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A Matter of Density (Exploring the Elect

A Matter of Density (Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences) || Density-Functional Approximations for Exchange and Correlation

✍ Sukumar, N. 📂 Article 📅 2012 🏛 John Wiley & Sons, Inc. 🌐 English ⚖ 192 KB

The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functio

An improved and broadly accurate local a

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

✍ Peverati, Roberto; Truhlar, Donald G. 📂 Article 📅 2012 🏛 Royal Society of Chemistry 🌐 English ⚖ 289 KB

The performance of time-dependent densit

The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies

✍ Wang, Fan; Ziegler, Tom 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 359 KB

Exchange and correlation energy in densi

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li[sub 2], N[sub 2], F[sub 2]

✍ Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 English ⚖ 363 KB

The [sup 57]Fe nuclear magnetic resonanc

The [sup 57]Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

✍ Schreckenbach, Georg 📂 Article 📅 1999 🏛 American Institute of Physics 🌐 English ⚖ 397 KB

Density functional theory investigation

Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation

✍ Champagne, Benoı̂t; Bulat, Felipe A.; Yang, Weitao; Bonness, Sean; Kirtman, Bern 📂 Article 📅 2006 🏛 American Institute of Physics 🌐 English ⚖ 463 KB