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Cited by 76Advanced Chemical Physics StudiesAtomic and Molecular PhysicsAdvanced Physical and Chemical Molecular Interactions

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Perspectives of relativistic quantum chemistry: the negative energy cat smiles

Liu, Wenjian·2012·Phys. Chem. Chem. Phys.
DOI 10.1039/c1cp21718f
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Abstract

Given the remarkable advances in relativistic quantum chemistry, some conceptual aspects still remain to be addressed. Among others, the role of negative energy states (NES) in electron correlation and other properties requires most attention. Based on critical assessments of the configuration space (CS), no-photon (and no-time) Fock space (FS) and quantum electrodynamics (QED) approaches, it is concluded that only QED provides the correct prescription for the contributions of NES to correlation, while both CS and FS give rise to wrong results. This essentially means that one should work either with the no-pair approximation (which has an intrinsic error of order (Zα)(3)) or with QED. Whether a consistent relativistic many-electron theory does exist in between remains an open question. Even under the no-pair approximation, there still exists an issue arising from that the no-pair Hamiltonian is incompatible with explicitly correlated methods. It turns out that this can nicely be resolved by introducing the concept of extended no-pair projection. Apart from these take-home messages, other immediate prospects of relativistic quantum chemistry are also highlighted for guiding future developments and applications.

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Metadata

Authors
Liu, W.
Affiliations
Peking University (CN)
Corresponding author
Liu, Wenjian
ORCID
Liu, Wenjian
Venue
Phys. Chem. Chem. Phys.
Publisher
Royal Society of Chemistry (RSC)
Published
2012
Volume
14
Issue
1
Pages
35-48
ISSN
  • 1463-9076 (ISSN-L)
  • 1463-9084
DOI
10.1039/c1cp21718f
OpenAlex
W2051014680
Cited by
76
References
1
Citations by year
2026: 2 · 2024: 4 · 2023: 3 · 2022: 5 · 2021: 1 · 2020: 3 · 2019: 3 · 2017: 1 · 2016: 11 · 2015: 10 · 2014: 11 · 2013: 14 · 2012: 8
FWCI
5.73
Type
journal article
Language
en
Open access
closed
Locations
  • Physical Chemistry Chemical Physics (publishedVersion)
  • PubMed (publishedVersion)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords
negative energy states, electron correlation, relativistic quantum chemistry, configuration space, Fock space, quantum electrodynamics, explicitly correlated methods, Dirac Hamiltonian

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CoChat. (2026). Citation check: Perspectives of relativistic quantum chemistry: the negative energy cat smiles. https://app.cochat.ai/papers/10.1039/c1cp21718f
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Liu, W. (2012). Perspectives of relativistic quantum chemistry: the negative energy cat smiles. Phys. Chem. Chem. Phys. https://doi.org/10.1039/c1cp21718f