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A novel interpretation of min-max theorem and principle in relativistic quantum chemistry.

Authors :
Datta, Sambhu N.
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

Subjects :
DIRAC equation
QUANTUM chemistry

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