Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866929336064409600 |
|---|---|
| author | Szenes, Kalman Moerchen, Maximilian Fischill, Paul Reiher, Markus |
| author_facet | Szenes, Kalman Moerchen, Maximilian Fischill, Paul Reiher, Markus |
| contents | Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell molecules and chemical reactions. Multi-configurational models are therefore essential to establish universally applicable, predictive ab initio methods for chemistry. Here, we present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches. We review the latest developments and then point to their key obstacles. Our discussion is supported by new data obtained with tensor network methods. We argue in favor of simple electrons-only correlator expressions that may allow one to define transcorrelated models in which the correlator does not bear a dependence on molecular structure. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_19172 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz Szenes, Kalman Moerchen, Maximilian Fischill, Paul Reiher, Markus Chemical Physics Strongly Correlated Electrons Computational Physics Quantum Physics Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell molecules and chemical reactions. Multi-configurational models are therefore essential to establish universally applicable, predictive ab initio methods for chemistry. Here, we present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches. We review the latest developments and then point to their key obstacles. Our discussion is supported by new data obtained with tensor network methods. We argue in favor of simple electrons-only correlator expressions that may allow one to define transcorrelated models in which the correlator does not bear a dependence on molecular structure. |
| title | Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz |
| topic | Chemical Physics Strongly Correlated Electrons Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2404.19172 |