Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
Author:
Affiliation:
1. Department of Chemistry
2. University College London
3. UK
4. Mulliken Center for Theoretical Chemistry
5. University of Bonn
6. 53115 Bonn
7. Germany
Abstract
HSE-3c: a computationally efficient and numerically robust screened hybrid functional that can be applied to periodic small gap systems.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP01697A
Reference54 articles.
1. R. G. Parr and W.Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989
2. Nobel Lecture: Electronic structure of matter—wave functions and density functionals
3. W. Koch and M. C.Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, New York, 2001
4. Natural triple excitations in local coupled cluster calculations with pair natural orbitals
5. Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory
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