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Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Abstract
We present a comparison of exchange-only interaction energies obtained using several standard exchange functionals in the generalized gradient approximation to Hartree-Fock results for interacting molecules. We observe that functionals with an enhancement factor using a 2/5 power dependence on the gradient of the density for large density gradients offer consistently better agreement with Hartree-Fock calculations than that of alternative functionals. We revisit the functional offering the closest agreement and recalculate it to include its exact large gradient dependence.
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Cited by
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
Chemical accuracy for the van der Waals density functional
Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Higher-accuracy van der Waals density functional
Lee, K., Murray, É. D., Kong, L., Lundqvist, B. I., & Langreth, D. C. (2010) · Physical Review B · doi:10.1103/physrevb.82.081101 · Cited by 2,755
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Metadata
- Authors
- Murray, É. D., Lee, K., & Langreth, D. C.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-09-09
- Volume
- 5
- Issue
- 10
- Pages
- 2754-2762
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2016403501
- Cited by
- 323
- References
- 0
- FWCI
- 12.27
- Type
- journal article
- Language
- en
- Open access
- closed
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