Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections-Reference-Cited by-同舟云学术

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

Published:2010-10-05 Issue:43 Volume:114 Page:11814-11824
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Bučko Tomáš¹,Hafner Jürgen¹,Lebègue Sébastien¹,Ángyán János G.¹

Affiliation:

1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská Dolina, SK-84215 Bratislava, Slovakia, Fakultät für Physik and Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, Wien 1090 Austria, and Équipe de Modélisation Quantique et Cristallographique, CRM2, Institut Jean Barriol, UMR 7036, CNRS - Nancy-Université, B.P. 239, F-54506 Vandœuvre-lès-Nancy, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp106469x

Reference85 articles.

1. Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

2. The Performance of Hybrid Density Functionals in Solid State Chemistry

3. Atomic and Electronic Structure of Solids

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