Informacja

Drogi użytkowniku, aplikacja do prawidłowego działania wymaga obsługi JavaScript. Proszę włącz obsługę JavaScript w Twojej przeglądarce.

Tytuł pozycji:

The correlation factor model for the exchange-correlation energy and its application to transition metal compounds.

Tytuł:
The correlation factor model for the exchange-correlation energy and its application to transition metal compounds.
Autorzy:
Wang, Rodrigo
Zhou, Yongxi
Ernzerhof, Matthias
Temat:
TRANSITION metal compounds
ELECTRON configuration
ELECTRON capture
HOLES (Electron deficiencies)
ENERGY density
ATOMIZATION
Źródło:
Journal of Chemical Physics; 2/28/2019, Vol. 150 Issue 8, pN.PAG-N.PAG, 12p, 5 Charts
Czasopismo naukowe
In the recently developed correlation factor (CF) model [Precechtelova et al., J. Chem. Phys. 143, 144102 (2015)], the exchange-correlation (XC) hole is approximated. Since various constraints satisfied by the XC-hole are known, approximations to it can be designed which largely avoid empirical adjustments. In the CF approach, the XC-hole is written as a product of an exchange hole times a CF. An important constraint satisfied by the CF model is that it correctly reproduces the exact exchange energy in the high density limit. This is achieved by employing the exact exchange-energy per particle ( ϵ X r ) as an input variable, i.e., the CF model builds on exact exchange. Variations of the initial CF model are proposed which ensure that the exact answer is obtained in the homogeneous limit. Furthermore, we apply a correction to the depth of the XC-hole that is designed to capture strong correlation. EC functionals that build on exact exchange, such as hybrids, often fail for systems that exhibit sizeable electron correlation. Despite this fact and despite the reduction of empiricism to a single parameter within CF, accurate atomization energies are obtained for strongly-correlated transition metal compounds. The CF model significantly improves upon widely used functionals such as Perdew-Burke-Ernzerhof (PBE), PBE hybrid, and Tao-Perdew-Staroverov-Scuseria (TPSS). [ABSTRACT FROM AUTHOR]
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Ta witryna wykorzystuje pliki cookies do przechowywania informacji na Twoim komputerze. Pliki cookies stosujemy w celu świadczenia usług na najwyższym poziomie, w tym w sposób dostosowany do indywidualnych potrzeb. Korzystanie z witryny bez zmiany ustawień dotyczących cookies oznacza, że będą one zamieszczane w Twoim komputerze. W każdym momencie możesz dokonać zmiany ustawień dotyczących cookies