Excited-state molecular dynamics simulation based on variational quantum algorithms

Hirai, Hirotoshi

doi:10.1016/j.cplett.2023.140404

Chemical Physics Letters

2023

DOI: 10.1016/j.cplett.2023.140404

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Excited-state molecular dynamics simulation based on variational quantum algorithms

Hirotoshi Hirai

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Cited by 3 publications

References 35 publications

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Construction of Antisymmetric Variational Quantum States with Real Space Representation

Horiba,

Shirai,

Hirai

2024

J. Chem. Theory Comput.

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Electronic state calculations using quantum computers are mostly based on the second quantized formulation, which is suitable for qubit representation. Another way to describe electronic states on a quantum computer is based on the first quantized formulation, which is expected to achieve smaller scaling with respect to the number of basis functions than the second quantized formulation. Among basis functions, a real space basis is an attractive option for quantum dynamics simulations in the faulttolerant quantum computation (FTQC) era. A major difficulty in the first quantized algorithm with a real space basis is state preparation for many-body electronic systems. This difficulty stems from the antisymmetry of electrons, and it is not straightforward to construct antisymmetric quantum states on a quantum circuit. In this study, we provide a design principle for constructing variational quantum circuits to prepare an antisymmetric quantum state. The proposed circuit generates the superposition of exponentially many Slater determinants, that is, multiconfiguration state, which provides a systematic approach to approximating the exact ground state. We performed the variational quantum eigensolver (VQE) to obtain the ground state of a one-dimensional hydrogen molecular system. As a result, the proposed circuit well reproduced the exact antisymmetric ground state and its energy, whereas the conventional variational circuit yielded neither the antisymmetric nor the symmetric state. Furthermore, we analyzed the many-body wave functions based on the quantum information theory, which illustrated the relation between the electron correlation and the quantum entanglement.

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Construction of Antisymmetric Variational Quantum States with Real Space Representation

Horiba,

Shirai,

Hirai

2024

J. Chem. Theory Comput.

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SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm

Sangiogo Gil,

Oppel,

Kottmann

et al. 2025

Chem. Sci.

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Variational quantum algorithm for generalized eigenvalue problems and its application to the finite-element method

Sato,

Watanabe,

Raymond

et al. 2023

Phys. Rev. A

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Excited-state molecular dynamics simulation based on variational quantum algorithms

Cited by 3 publications

References 35 publications

Construction of Antisymmetric Variational Quantum States with Real Space Representation

Construction of Antisymmetric Variational Quantum States with Real Space Representation

SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm

Variational quantum algorithm for generalized eigenvalue problems and its application to the finite-element method

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