Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866909034450255872 |
|---|---|
| author | Bidart, Alan Vaish, Prateek Kabengele, Tilas Pang, Yaoqi Liu, Yuan Rubenstein, Brenda M. |
| author_facet | Bidart, Alan Vaish, Prateek Kabengele, Tilas Pang, Yaoqi Liu, Yuan Rubenstein, Brenda M. |
| contents | Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on resolving the energies of the electronic ground states of small molecules, the field of quantum chemistry is far broader than ground state chemistry; equally important to practicing chemists are chemical reaction dynamics and reaction mechanism prediction. Here, we review progress toward and the potential of quantum computation for understanding quantum chemistry beyond the ground state, including for reaction mechanisms, reaction dynamics, and finite temperature quantum chemistry. We discuss algorithmic and other considerations these applications share, as well as differences that make them unique. We also highlight the potential speedups these applications may realize and challenges they may face. We hope that this discussion stimulates further research into how quantum computation may better inform experimental chemistry in the future. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_19709 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State Bidart, Alan Vaish, Prateek Kabengele, Tilas Pang, Yaoqi Liu, Yuan Rubenstein, Brenda M. Chemical Physics Quantum Physics Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on resolving the energies of the electronic ground states of small molecules, the field of quantum chemistry is far broader than ground state chemistry; equally important to practicing chemists are chemical reaction dynamics and reaction mechanism prediction. Here, we review progress toward and the potential of quantum computation for understanding quantum chemistry beyond the ground state, including for reaction mechanisms, reaction dynamics, and finite temperature quantum chemistry. We discuss algorithmic and other considerations these applications share, as well as differences that make them unique. We also highlight the potential speedups these applications may realize and challenges they may face. We hope that this discussion stimulates further research into how quantum computation may better inform experimental chemistry in the future. |
| title | Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2509.19709 |