Solving the non-relativistic electronic Schrodinger equation with manipulating the coupling strength parameter over the electron-electron Coulomb integrals
Abstract
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and on. First, the easier a=0 case is solved and the solution of real (physical) a=1 case is generated thereafter from it to calculate the total electronic energy (Etotal electr,K) mainly for ground state (K=0). This strategy is worked out with utilizing generalized Moller-Plesset (MP), square of Hamiltonian (H2) and Configuration interactions (CI) devices. Applying standard eigensolver for Hamiltonian matrices (one or two times) buys off the needs of self-consistent field (SCF) convergence in this algorithm, along with providing the correction for basis set error and correlation effect. (SCF convergence is typically performed in the standard HF-SCF/basis/a=1 routine in today practice.)
Keywords
Cite
@article{arxiv.1910.02942,
title = {Solving the non-relativistic electronic Schrodinger equation with manipulating the coupling strength parameter over the electron-electron Coulomb integrals},
author = {Sandor Kristyan},
journal= {arXiv preprint arXiv:1910.02942},
year = {2019}
}
Comments
9 pages, 2 tables. arXiv admin note: text overlap with arXiv:1709.07352