Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment-Reference-Cited by-同舟云学术

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

Published:2013-05-16 Issue:20 Volume:34 Page:1759-1774
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Su Neil Qiang¹,Zhang Igor Ying¹,Xu Xin¹

Affiliation:

1. Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Collaborative Innovation Center of Chemistry for Energy Materials; Fudan University; Shanghai; 200433; China

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23312/fullpdf

Reference146 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Inhomogeneous Electron Gas

3. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

4. Density Functional Theory

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