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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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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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