Efficient quantum computation of molecular forces and other energy gradients
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular properties can be expressed an energy derivative, including molecula...
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| Hauptverfasser: | , , , , , , , , , , , , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Physical Society
2022-12-01
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| Schriftenreihe: | Physical Review Research |
| Online-Zugang: | http://doi.org/10.1103/PhysRevResearch.4.043210 |
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