Eigenvalue equations from the field of theoretical chemistry and correlation calculations

Sandor Kristyan

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arXiv · 1709.07352

Eigenvalue equations from the field of theoretical chemistry and correlation calculations

Sandor Kristyan

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Abstract

Many equations have been introduced and derived by the author indicated in the title in relation to multi-electron densities between the Hohenberg-Kohn theorems and variational principle, conversion of the non-relativistic electronic Schrodinger equation to scaling correct moment functional of ground state one-electron density to estimate ground state electronic energy, participation of electron-electron repulsion energy operator in the non-relativistic electronic Schrodinger equation via the coupling strength parameter along with generalizing the Hund rule, the emblematic theorems virial-, Moller-Plesset-, Hohenberg-Kohn-, Koopmans-, Brillouin theorem and configuration interactions formalism, and with analytic evaluation of Coulomb integrals for one, two and three-electron operators, as well as focusing on ground state electronic energy, correlation energy and zero point energy of stationer molecular systems.

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Sandor Kristyan. 2017-09-21. Eigenvalue equations from the field of theoretical chemistry and correlation calculations. https://arxiv.org/abs/1709.07352

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