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A novel interpretation of min-max theorem and principle in relativistic quantum chemistry.
- Source :
- Computational & Theoretical Chemistry; Apr2021, Vol. 1198, pN.PAG-N.PAG, 1p
- Publication Year :
- 2021
-
Abstract
- [Display omitted] • Rosicky-Mark variation optimizes u-l coupling in 4-spinor, creates energy maximum. • Variation of maximum with constrained component u (or l) gives an upper bound. • Steps together was named constrained component variation, is same as the min–max. • A new interpretation is that the coupling constraint restores Lorentz covariance. The development of min–max theorem and min–max principle for solving wave equations in relativistic quantum chemistry is briefly discussed. A new interpretation of the min–max treatment of Dirac equation is suggested. The min–max restores covariance in a one-electron formalism and tries to find a pure state. [ABSTRACT FROM AUTHOR]
- Subjects :
- DIRAC equation
QUANTUM chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 2210271X
- Volume :
- 1198
- Database :
- Supplemental Index
- Journal :
- Computational & Theoretical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 149436435
- Full Text :
- https://doi.org/10.1016/j.comptc.2021.113167