Investigating potential energy surfaces of noncollinear molecule using variational quantum circuit

Anh Pham; Daniel Beaulieu

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arXiv · 2109.00401

Investigating potential energy surfaces of noncollinear molecule using variational quantum circuit

Anh Pham·Daniel Beaulieu

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Abstract

We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the potential speedup in Qiskit runtime program, the optimal initial parameters for the variational quantum circuits were obtained after several consecutive iterations, thus resulting in accurate prediction of water's PES matching result obtained from exact diagonalization of the full Hamiltonian.

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Anh Pham, Daniel Beaulieu. 2021-09-01. Investigating potential energy surfaces of noncollinear molecule using variational quantum circuit. https://arxiv.org/abs/2109.00401

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