The DOI matches its Crossref record; 47 of the 47 references it cites were found in a registry or an index.
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
Abstract
Starting from an analysis of the low-density and large gradient regions which dominate van der Waals interactions, we propose a modification of the exchange functional introduced by Perdew and Wang, which significantly enlarges its field of applications. This is obtained without increasing the number of adjustable parameters and retaining all the asymptotic and scaling properties of the original model. Coupling the new exchange functional to the correlation functional also proposed by Perdew and Wang leads to the mPWPW model, which represents the most accurate generalized gradient approximation available until now. We next introduce an adiabatic connection method in which the ratio between exact and density functional exchange is determined a priori from purely theoretical considerations and no further parameters are present. The resulting mPW1PW model allows to obtain remarkable results both for covalent and noncovalent interactions in a quite satisfactory theoretical framework encompassing the free electron gas limit and most of the known scaling conditions. The new functionals have been coded with their derivatives in the Gaussian series of programs, thus allowing fully self-consistent computations of energy and properties together with analytical evaluation of first and second geometry derivatives.
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Cites
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Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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Accurate and simple analytic representation of the electron-gas correlation energy
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Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical Review B · doi:10.1103/physrevb.46.6671 · Cited by 22,269
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A new mixing of Hartree–Fock and local density-functional theories
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Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
An Evaluation of Harmonic Vibrational Frequency Scale Factors
Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
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
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Metadata
- Authors
- Adamo, C., & Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-01-08
- Volume
- 108
- Issue
- 2
- Pages
- 664-675
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2082917109
- Cited by
- 3,436
- References
- 47
- FWCI
- 24.78
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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