Density matrix renormalization group in the discrete variable representation basis
Fuente:
arXiv
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866909385888890880 |
|---|---|
| author | Gu, Bing |
| author_facet | Gu, Bing |
| contents | We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set. One main advantage of using the local DVR basis sets is that the computations of one-electron integral and two-electron repulsion integrals are drastically simplified. For comparison, we further implemented DVR complete active space configuration interaction (CASCI) using canonical molecular orbitals. These methods are applied to a one-dimensional pseudo-hydrogen chain under screened Coulomb potential. The DMRG ground state energy agrees with CASCI up to 0.1 mEh with a very small number of bond dimensions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_07477 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Density matrix renormalization group in the discrete variable representation basis Gu, Bing Quantum Physics Chemical Physics We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set. One main advantage of using the local DVR basis sets is that the computations of one-electron integral and two-electron repulsion integrals are drastically simplified. For comparison, we further implemented DVR complete active space configuration interaction (CASCI) using canonical molecular orbitals. These methods are applied to a one-dimensional pseudo-hydrogen chain under screened Coulomb potential. The DMRG ground state energy agrees with CASCI up to 0.1 mEh with a very small number of bond dimensions. |
| title | Density matrix renormalization group in the discrete variable representation basis |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2411.07477 |