Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation

Abstract

A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is optimized by the imaginary time evolution method. A demonstration with a 2-dimensional H${}_2^{+}$ molecule shows that the optimized nuclear positions can be specified with a small number of observations. This method is considered to be suitable for quantum computers, the development of which will realize its application as a powerful method.

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Cited by in corpus (5)

• Grid-based methods for chemistry simulations on a quantum computer
• Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer
• Excited-state molecular dynamics simulation based on variational quantum algorithms
• First-quantized adiabatic time evolution for the ground state of a many-electron system and the optimal nuclear configuration
• Annealing for prediction of grand canonical crystal structures: Efficient implementation of n-body atomic interactions