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Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
Open accessAbstract
Computationally efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.
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Cited by
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P., & Sun, J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02405 · Cited by 1,438
Self-citationEnergetics ofMnO2polymorphs in density functional theory
Kitchaev, D. A., Peng, H., Liu, Y., Sun, J., Perdew, J. P., & Ceder, G. (2016) · Physical Review B · doi:10.1103/physrevb.93.045132 · Cited by 258
Self-citationZhang, Y., Sun, J., Perdew, J. P., & Wu, X. (2017) · Physical Review B · doi:10.1103/physrevb.96.035143 · Cited by 258
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Metadata
- Authors
- Sun, J., Xiao, B., Fang, Y., Haunschild, R., Hao, P., Ruzsinszky, A., Csonka, G. I., Scuseria, G. E., & Perdew, J. P.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2013-09-04
- Volume
- 111
- Issue
- 10
- Pages
- 106401-106401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2166750802
- Cited by
- 199
- References
- 0
- FWCI
- 9.77
- Type
- journal article
- Language
- en
- Open access
- green
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- Sun, J., Xiao, B., Fang, Y., Haunschild, R., Hao, P., Ruzsinszky, A., Csonka, G. I., Scuseria, G. E., & Perdew, J. P. (2013). Density Functionals that Recognize Covalent, Metallic, and Weak Bonds. Physical Review Letters. https://doi.org/10.1103/physrevlett.111.106401
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