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Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
Open accessAbstract
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole Periodic Table, and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real-space grid, it is highly accurate, and, due to its analytic form, it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.
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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
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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
Analysis of separable potentials
Gonze, X., Stumpf, R., & Scheffler, M. (1991) · Physical Review B · doi:10.1103/physrevb.44.8503 · Cited by 605
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Self-citation“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
Suo, L., Borodin, O., Gao, T., Olguin, M., Ho, J., Fan, X., Luo, C., Wang, C., & Xu, K. (2015) · Science · doi:10.1126/science.aab1595 · Cited by 3,821
Pseudopotentials periodic table: From H to Pu
Dal Corso, A. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.043 · Cited by 2,016
Reproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649
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Metadata
- Authors
- Hartwigsen, C., Goedecker, S., & Hutter, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1998-08-15
- Volume
- 58
- Issue
- 7
- Pages
- 3641-3662
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1982952953
- Cited by
- 4,449
- References
- 4
- FWCI
- 5.15
- Type
- journal article
- Language
- en
- Open access
- green
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