Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. However, the quality of this procedure relies on the availability of rigorous electronic structure calculations. The development of quantum processors has shown great potential for...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2021-02-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.3.013125 |