Propagating two-particle reduced density matrices without wavefunctions
| Autor: | Lackner, Fabian, Brezinova, Iva, Sato, Takeshi, Ishikawa, Kenichi L., Burgdörfer, Joachim |
|---|---|
| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | Phys. Rev. A 91, 023412 (2015) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevA.91.023412 |
| Popis: | Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density matrix (2-RDM). We develop a closed equation of motion for the 2-RDM employing a novel reconstruction functional for the three-particle reduced density matrix (3-RDM) that preserves norm, energy, and spin symmetries during time propagation. We show that approximately enforcing $N$-representability during time evolution is essential for achieving stable solutions. As a prototypical test case which features long-range Coulomb interactions we employ the one-dimensional model for lithium hydride (LiH) in strong infrared laser fields. We probe both one-particle observables such as the time-dependent dipole moment and two-particle observables such as the pair density and mean electron-electron interaction energy. Our results are in very good agreement with numerically exact solutions for the $N$-electron wavefunction obtained from the multiconfigurational time-dependent Hartree-Fock method. Comment: 19 pages, 11 figures |
| Databáze: | arXiv |
| Externí odkaz: |
|