Issue 47, 2012

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

Abstract

We present two new exchange–correlation functionals for hybrid Kohn–Sham electronic structure calculations based on the nonseparable functional form introduced recently in the N12 and MN12-L functionals but now with the addition of screened Hartree–Fock exchange. The first functional depends on the density and the density gradient and is called N12-SX; the second functional depends on the density, the density gradient, and the kinetic energy density and is called MN12-SX. Both new functionals include a portion of the Hartree–Fock exchange at short-range, but Hartree–Fock exchange is screened at long range. The accuracies of the two new functionals are compared to those of the recent N12 and MN12-L local functionals to show the effect of adding screened exchange, are compared to the previously best available screened exchange functional, HSE06, and are compared to the best available global-hybrid generalized gradient approximation (GGA) and to a high-performance long-range-corrected meta-GGA.

Graphical abstract: Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

Supplementary files

Article information

Article type
Communication
Submitted
27 Jul 2012
Accepted
17 Sep 2012
First published
17 Sep 2012

Phys. Chem. Chem. Phys., 2012,14, 16187-16191

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys., 2012, 14, 16187 DOI: 10.1039/C2CP42576A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements