How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species-Reference-Cited by-同舟云学术

How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species

Published:2016-03-15 Issue:4 Volume:12 Page:1525-1533
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Huang Wei¹,Xing Deng-Hui¹,Lu Jun-Bo¹,Long Bo¹,Schwarz W. H. Eugen¹,Li Jun¹

Affiliation:

1. Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01040

Reference80 articles.

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2. Density Functional Methods in Chemistry

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5. Perspective: Fifty years of density-functional theory in chemical physics

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