Efficient first-principles prediction of solid stability: Towards chemical accuracy-Reference-Cited by-同舟云学术

Efficient first-principles prediction of solid stability: Towards chemical accuracy

Published:2018-03-09 Issue:1 Volume:4 Page:
ISSN:2057-3960
Container-title:npj Computational Materials
language:en
Short-container-title:npj Comput Mater

Author:

Zhang Yubo,Kitchaev Daniil A.^ORCID,Yang Julia,Chen Tina,Dacek Stephen T.,Sarmiento-Pérez Rafael A.,Marques Maguel A. L.,Peng Haowei,Ceder Gerbrand,Perdew John P.,Sun Jianwei^ORCID

Publisher

Springer Science and Business Media LLC

Subject

Computer Science Applications,Mechanics of Materials,General Materials Science,Modelling and Simulation

Link

http://www.nature.com/articles/s41524-018-0065-z.pdf

Reference74 articles.

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3. Woodley, S. M. & Catlow, R. Crystal structure prediction from first principles. Nat. Mater. 7, 937–946 (2008).

4. Robinson, D. M. et al. Photochemical water oxidation by crystalline polymorphs of manganese oxides: structural requirements for catalysis. J. Am. Chem. Soc. 135, 3494–3501 (2013).

5. Kohn, W. Nobel Lecture: Electronic structure of matter–wave functions and density functionals. Rev. Mod. Phys . 71, 1253 (1999).

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