Solving the Non-Relativistic Electronic Schrödinger Equation with Manipulating the Coupling Strength Parameter over the Electron-Electron Coulomb Integrals
Sandor Kristyan
10.26434/chemrxiv.9638810.v1
https://chemrxiv.org/articles/preprint/Solving_the_Non-Relativistic_Electronic_Schr_dinger_Equation_with_Manipulating_the_Coupling_Strength_Parameter_over_the_Electron-Electron_Coulomb_Integrals/9638810
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.)
2019-08-19 19:09:58
Totally non-interacting reference system (TNRS)
Generalization of Moller-Plesset algorithm w/r to coupling strength parameter
Utilizing square of Hamiltonian operator for ground state
Configuration interactions from TRNS
Avoiding SCF convergence