Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer
Abstract This study proposes a nonvariational scheme for geometry optimization of molecules for the first-quantized eigensolver, which is a recently proposed framework for quantum chemistry using probabilistic imaginary-time evolution (PITE). In this scheme, the nuclei in a molecule are treated as c...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-11-01
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| Series: | npj Quantum Information |
| Online Access: | https://doi.org/10.1038/s41534-023-00778-6 |