The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
van der Waals density functional made accurate
Abstract
I propose a van der Waals density functional (vdW-DF) that improves upon the description of energetics and geometries of molecules, solids, and adsorption systems over the original vdW-DF. The functional is based on the nonlocal correlation for the second version of the vdW-DF [Lee et al., Phys. Rev. B 82, 081101(R) (2010)] and an exchange functional that recovers the second-order gradient expansion approximation in the slowly varying limit, while reproducing the large density gradient behavior proposed by Becke [J. Chem. Phys. 85, 7184 (1986)]. A systematic assessment of the proposed functional is presented, which demonstrates the applicability of the proposed vdW-DF to a wide range of systems.
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Cites
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
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Adsorption of CO 2 on Graphene: A Combined TPD, XPS, and vdW-DF Study
Takeuchi, K., Yamamoto, S., Hamamoto, Y., Shiozawa, Y., Tashima, K., Fukidome, H., Koitaya, T., Mukai, K., Yoshimoto, S., Suemitsu, M., et al. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b11373 · Cited by 116
Chemical stability of hydrogen boride nanosheets in water
Rojas, K. I. M., Cuong, N. T., Nishino, H., Ishibiki, R., Ito, S.-I., Miyauchi, M., Fujimoto, Y., Tominaka, S., Okada, S., Hosono, H., et al. (2021) · Communications Materials · doi:10.1038/s43246-021-00184-5 · Cited by 40
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Metadata
- Authors
- Hamada, I.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2014-03-10
- Volume
- 89
- Issue
- 12
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2325663311
- Cited by
- 756
- References
- 4
- FWCI
- 19.96
- Type
- journal article
- Language
- en
- Open access
- closed
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