2019/08/16 by Sándor Kristyán, Sandor Kristyan, Kristyan, Sandor
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1910.02942
9 pages, 2 tables. arXiv admin note: text overlap with arXiv:1709.07352
arxiv created 2019/08/16 · openalex publication_date 2019/08/16 · arxiv updated 2019/10/08 · openalex created_date 2022/07/28 · openalex updated_date 2026/08/04
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.)