ArticleThe journal of physical chemistry letters2022
Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory.
Article in The journal of physical chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- A hybrid quantum computing pipeline for real world drug discovery.Scientific reports · 2024Article
- Projective Measurement-Based Quantum Phase Difference Estimation Algorithm for the Direct Computation of Eigenenergy Differences on a Quantum Computer.Journal of chemical theory and computation · 2023Article
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Authors and funding
6 authors.
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Abstract
A Bayesian phase difference estimation (BPDE) algorithm allows us to compute the energy gap of two electronic states of a given Hamiltonian directly by utilizing the quantum superposition of their wave functions. Here we report an extension of the BPDE algorithm to the direct calculation of the energy difference of two molecular geometries. We apply the BPDE algorithm for the calculation of numerical energy gradients based on the two-point finite-difference method, enabling us to execute geometry optimization of one-dimensional molecules at the full-CI level on a quantum computer. Results of numerical quantum circuit simulations of the geometry optimization of the H
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