Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals-Reference-Cited by-同舟云学术

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Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals

Published:2020-12-14 Issue:1 Volume:17 Page:222-239
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lin Peize¹,Ren Xinguo²^ORCID,He Lixin¹

Affiliation:

1. CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, Anhui 230026, China

2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Funder

Ministry of Science and Technology of the People's Republic of China

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.0c00960

Reference104 articles.

1. Density‐functional thermochemistry. III. The role of exact exchange

2. Inhomogeneous Electron Gas

3. Self-Consistent Equations Including Exchange and Correlation Effects

4. Generalized Kohn-Sham schemes and the band-gap problem

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