Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework-Reference-Cited by-同舟云学术

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Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Published:2015-07 Issue: Volume:192 Page:60-69
ISSN:0010-4655
Container-title:Computer Physics Communications
language:en
Short-container-title:Computer Physics Communications

Author:

Levchenko Sergey V.,Ren Xinguo,Wieferink Jürgen,Johanni Rainer,Rinke Patrick,Blum Volker,Scheffler Matthias

Funder

Alexander von Humboldt-Stiftung

Deutsche Forschungsgemeinschaft

Publisher

Elsevier BV

Subject

General Physics and Astronomy,Hardware and Architecture

Reference74 articles.

1. Comparison of density functional and MP2 calculations on the water monomer and dimer;Kim;J. Phys. Chem.,1994

2. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields;Stephens;J. Phys. Chem.,1994

3. Assessment of the Perdew–Burke–Ernzerhof exchange–correlation functional;Ernzerhof;J. Chem. Phys.,1999

4. Toward reliable density functional methods without adjustable parameters: the PBE0 model;Adamo;J. Chem. Phys.,1999

5. Hybrid functionals based on a screened Coulomb potential;Heyd;J. Chem. Phys.,2003

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