Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps-Reference-Cited by-同舟云学术

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Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps

Published:2022-08-29 Issue:35 Volume:126 Page:5924-5931
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ji Yuyang¹,Lin Peize²³,Ren Xinguo²³^ORCID,He Lixin¹^ORCID

Affiliation:

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

2. Songshan Lake Materials Laboratory, Dongguan 523808, Guangdong, China

3. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c05170

Reference52 articles.

1. Generalized Gradient Approximation Made Simple

2. Reproducibility in density functional theory calculations of solids

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

4. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

5. Rationale for mixing exact exchange with density functional approximations

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