Kristyán, Sándor (2020) Solving the non-relativistic electronic Schrödinger equation with switching the electron-electron Coulomb integrals off and on. In: AIP Conference Proceedings. American Institute of Physics, p. 420005. ISBN 978-0-7354-4025-8
|
Text
0010.z-01-KRISTYAN-ICNAAM2019-TRNS-ALGORITHM-EXTENDED-ABSTRACT-MTMT.pdf Download (455kB) | Preview |
Abstract
The non-relativistic electronic Hamiltonian, H(a)= HHne+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.)
| Item Type: | Book Section |
|---|---|
| Uncontrolled Keywords: | 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 |
| Subjects: | Q Science / természettudomány > QC Physics / fizika > QC05 Physical nature of matter / részecskefizika Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | Dr. Sándor Kristyán |
| Date Deposited: | 11 Jan 2021 08:51 |
| Last Modified: | 03 Apr 2023 07:06 |
| URI: | http://real.mtak.hu/id/eprint/119390 |
Actions (login required)
 |
Edit Item |
