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Infinite-order two-component theory for relativistic quantum chemistry
Abstract
A method for the iterative algebraic generation of the numerically accurate two-component Hamiltonian for the use in relativistic quantum chemistry is presented. The separation of the electronic and positronic states of the Dirac Hamiltonian is accomplished by the algebraic solution for the Foldy–Wouthuysen transformation. This leads to the two-component formalism whose accuracy is primarily limited by the choice of basis functions. Its performance is tested in calculations of the most sensitive 1s1/2 energy for increasing values of the nuclear charge. These calculations show that the electronic part of the Dirac eigenspectrum can be obtained from the two-component theory to arbitrarily high accuracy. Moreover, if needed, the positronic states can be separately determined in a similar way. Thus the present method can be also used for the evaluation of quantum electrodynamic corrections in the finite basis set approximation.
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Ryder, L. H. (1996) · doi:10.1017/cbo9780511813900 · Cited by 1,281
Cited by
The Douglas–Kroll–Hess Approach
Nakajima, T., & Hirao, K. (2012) · Chemical Reviews · doi:10.1021/cr200040s · Cited by 283
Metadata
- Authors
- Barysz, M., & Sadlej, A. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-02-15
- Volume
- 116
- Issue
- 7
- Pages
- 2696-2704
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1986773091
- Cited by
- 302
- References
- 1
- FWCI
- 5.82
- Type
- journal article
- Language
- en
- Open access
- closed
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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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