December 22, 2024

Quantum algorithm of the direct calculation of energy derivatives developed for molecular geometry optimization

Researchers have successfully extended the quantum phase difference estimation algorithm, a general quantum algorithm for the direct calculations of energy gaps, to enable the direct calculation of energy differences between two different molecular geometries. This allows for the computation, based on the finite difference method, of energy derivatives with respect to nuclear coordinates in a single calculation.

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Quantum Computers News — ScienceDaily