The DOI matches its Crossref record; 45 of the 45 references it cites were found in a registry or an index.
Nonlocal van der Waals density functional: The simpler the better
Open accessAbstract
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.
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Van der Waals density functionals applied to solids
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Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
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Metadata
- Authors
- Vydrov, O. A., & Van Voorhis, T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2010-12-22
- Volume
- 133
- Issue
- 24
- Pages
- 244103-244103
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1970623278
- Cited by
- 1,312
- References
- 45
- FWCI
- 21.03
- Type
- journal article
- Language
- en
- Open access
- green
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
