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Systematic optimization of long-range corrected hybrid density functionals
Abstract
A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualitative failures of the commonly used hybrid density functionals in some “difficult problems,” such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybrid density functionals.
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Cites
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Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
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Self-interaction correction to density-functional approximations for many-electron systems
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Cited by
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Self-citationMardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Self-citationANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
Smith, J. S., Isayev, O., & Roitberg, A. E. (2017) · Chemical Science · doi:10.1039/c6sc05720a · Cited by 1,921
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Current Status of the AMOEBA Polarizable Force Field
Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
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Metadata
- Authors
- Chai, J.-D., & Head-Gordon, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-02-27
- Volume
- 128
- Issue
- 8
- Pages
- 084106-084106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2000798385
- Cited by
- 4,054
- References
- 4
- FWCI
- 38.48
- Type
- journal article
- Language
- en
- Open access
- closed
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