Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
Journal
Chemical Physics Letters
Journal Volume
538
Pages
121-125
Date Issued
2012
Author(s)
Mao, Shan-Ping
Abstract
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and second-order Moller-Plesset (MP2) correlation with the Perdew-Burke-Ernzerhof (PBE) functional. This functional, denoted as PBE0-2, is shown to be accurate for a wide range of applications, when compared with other functionals and the ab initio MP2 method. The qualitative failures of conventional density functional approximations, such as self-interaction error and noncovalent interaction error, are significantly reduced by PBE0-2. © 2012 Elsevier B.V. All rights reserved.
SDGs
Type
journal article