Quantum chemistry calculations using energy derivatives on quantum computers

نویسندگان

چکیده

Quantum chemistry calculations such as the prediction of molecular properties and modeling chemical reactions are a few critical areas where near-term quantum computers can showcase advantage. We present method to calculate energy derivatives for both ground state excited energies with respect parameters system based on framework variational eigensolver (VQE). A low-depth implementation circuits within hybrid paradigm is designed, their computational costs analyzed. effectiveness our by incorporating it in some key applications derivatives, perform minimum configuration search estimate response estimation H$_2$ molecule, also find transition + H $\leftrightarrow$ reaction. The obtained results shown be complete agreement respective full interaction (FCI) values.

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ژورنال

عنوان ژورنال: Chemical Physics

سال: 2022

ISSN: ['0301-0104', '1873-4421']

DOI: https://doi.org/10.1016/j.chemphys.2022.111506