Back
General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.
Journal article

General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

  • Roch LM Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland. kimb@tju.edu.cn.
  • Baldridge KK
  • 2017-09-21
Published in:
  • Physical chemistry chemical physics : PCCP. - 2017
Physical and Theoretical Chemistry
General Physics and Astronomy
English A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange-correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol-1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.
Language
  • English
Open access status
closed
Identifiers
Persistent URL
https://sonar.ch/global/documents/30030
Statistics
Document views: 20 File downloads: