The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
DFT-D3 Study of Some Molecular Crystals
Abstract
We investigate the performance of the dispersion correction D3 with and without an explicit three-body dispersion term for the energetic and structural properties of rare gas and molecular crystals. Therefore, the two- and three-body gradient of the dispersion energy is implemented in the periodic plane-wave program VASP. It is combined with different density functionals at the level of the general gradient approximation (GGA) and hybrid functionals. Cohesive energies and lattice parameters for the rare gas crystals Ar, Kr, and Xe and a set of 23 molecular crystals are calculated and compared to experimental reference values. In general, all tested methods yield very good results. For the molecular crystals the mean absolute deviation of lattice energies from reference data (about 1–2 kcal/mol) is close to or below their uncertainties. The influence of the three-body Axilrod–Teller–Muto dispersion term on energy and structure is found to be rather small. While on a GGA level cohesive energies become slightly worse, for hybrid functionals the three-body term improves the results.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
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
Self-citationDensity functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
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Cited by
WIEN2k: An APW+lo program for calculating the properties of solids
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5143061 · Cited by 2,696
Goerigk, L., Hansen, A., Bauer, C., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,894
Self-citationDispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Self-citationHermann, J., DiStasio, R. A., & Tkatchenko, A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00446 · Cited by 657
Turner, M. J., Grabowsky, S., Jayatilaka, D., & Spackman, M. A. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz502271c · Cited by 549
Rosen, A. S., Iyer, S. M., Ray, D., Yao, Z., Aspuru-Guzik, A., Gagliardi, L., Notestein, J. M., & Snurr, R. Q. (2021) · Matter · doi:10.1016/j.matt.2021.02.015 · Cited by 538
Metadata
- Authors
- Moellmann, J., & Grimme, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-03-31
- Volume
- 118
- Issue
- 14
- Pages
- 7615-7621
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2320164150
- Cited by
- 925
- References
- 6
- FWCI
- 17.64
- Type
- journal article
- Language
- en
- Open access
- closed
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