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An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
Open accessAbstract
The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom. The results are compared to corresponding calculations using identical basis sets and based on the four-component Dirac-Coulomb Hamiltonian as well as Douglas-Kroll-Hess and zeroth-order regular approximation Hamiltonians, all implemented in the DIRAC program package, thus allowing a comprehensive comparison of relativistic Hamiltonians within the finite basis approximation.
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Cited by
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Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
The Douglas–Kroll–Hess Approach
Nakajima, T., & Hirao, K. (2012) · Chemical Reviews · doi:10.1021/cr200040s · Cited by 283
Perspectives of relativistic quantum chemistry: the negative energy cat smiles
Liu, W. (2012) · Phys. Chem. Chem. Phys. · doi:10.1039/c1cp21718f · Cited by 76
Metadata
- Authors
- Iliaš, M., & Saue, T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-02-13
- Volume
- 126
- Issue
- 6
- Pages
- 064102-064102
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2016581123
- Cited by
- 590
- References
- 0
- FWCI
- 13.85
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Iliaš, M., & Saue, T. (2007). An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation. The Journal of Chemical Physics. https://doi.org/10.1063/1.2436882
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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