Time evolution of natural orbitals in ab initio molecular dynamics
Fuente:
arXiv
Salvato in:
| Autori principali: | , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2023
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866911752290041856 |
|---|---|
| author | Santamaría, Alejandro Rivero Piris, Mario |
| author_facet | Santamaría, Alejandro Rivero Piris, Mario |
| contents | This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is the ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N($^4$S) + H$_2$($^1Σ$) $\rightarrow$ NH($^3Σ$) + H($^2$S) is taken as validation test. Collision energy influences on integral cross sections for different initial ro-vibrational states of H$_2$ and rotational-state distributions of NH product are discussed, showing a good agreement with previous high-quality theoretical results. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_04802 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Time evolution of natural orbitals in ab initio molecular dynamics Santamaría, Alejandro Rivero Piris, Mario Chemical Physics Computational Physics This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is the ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N($^4$S) + H$_2$($^1Σ$) $\rightarrow$ NH($^3Σ$) + H($^2$S) is taken as validation test. Collision energy influences on integral cross sections for different initial ro-vibrational states of H$_2$ and rotational-state distributions of NH product are discussed, showing a good agreement with previous high-quality theoretical results. |
| title | Time evolution of natural orbitals in ab initio molecular dynamics |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2311.04802 |