| _version_ | 1867012409505349633 |
|---|---|
| author | Mads Greisen Højlund Alberto Zoccante Andreas Buchgraitz Jensen Ove Christiansen |
| author_facet | Mads Greisen Højlund Alberto Zoccante Andreas Buchgraitz Jensen Ove Christiansen Mads Greisen Højlund Alberto Zoccante Andreas Buchgraitz Jensen Ove Christiansen |
| collection | Wiley Open Access |
| contents | Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions Mads Greisen Højlund Alberto Zoccante Andreas Buchgraitz Jensen Ove Christiansen WIREs Computational Molecular Science ABSTRACTIn recent decades, coupled cluster theory has proven valuable in accurately describing correlation in many‐body systems, particularly in time‐independent computations of molecular electronic structure and vibrations. This review describes recent advancements in using coupled cluster parameterizations for time‐dependent wave functions for the efficient computation of the quantum dynamics associated with the motion of nuclei. It covers time‐dependent vibrational coupled cluster (TDVCC) and time‐dependent modal vibrational coupled cluster (TDMVCC), which employ static and adaptive basis sets, respectively. We discuss the theoretical foundation, including many‐mode second quantization, bivariational principles, and various parameterizations of time‐dependent bases. Additionally, we highlight key features that make TDMVCC promising for future quantum dynamical simulations. These features include fast configuration‐space convergence, the use of a compact adaptive basis set, and the possibility of efficient implementations with a computational cost that scales only polynomially with system size. 10.1002/wcms.70001 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| doi_str_mv | 10.1002/wcms.70001 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_wcms_70001 |
| institution | Wiley Open Access |
| license_str_mv | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| publishDate | 2025 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions Mads Greisen Højlund Alberto Zoccante Andreas Buchgraitz Jensen Ove Christiansen WIREs Computational Molecular Science Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions Mads Greisen Højlund Alberto Zoccante Andreas Buchgraitz Jensen Ove Christiansen WIREs Computational Molecular Science ABSTRACTIn recent decades, coupled cluster theory has proven valuable in accurately describing correlation in many‐body systems, particularly in time‐independent computations of molecular electronic structure and vibrations. This review describes recent advancements in using coupled cluster parameterizations for time‐dependent wave functions for the efficient computation of the quantum dynamics associated with the motion of nuclei. It covers time‐dependent vibrational coupled cluster (TDVCC) and time‐dependent modal vibrational coupled cluster (TDMVCC), which employ static and adaptive basis sets, respectively. We discuss the theoretical foundation, including many‐mode second quantization, bivariational principles, and various parameterizations of time‐dependent bases. Additionally, we highlight key features that make TDMVCC promising for future quantum dynamical simulations. These features include fast configuration‐space convergence, the use of a compact adaptive basis set, and the possibility of efficient implementations with a computational cost that scales only polynomially with system size. 10.1002/wcms.70001 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| title | Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions |
| topic | WIREs Computational Molecular Science |
| url | https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.70001 |