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Quantum Simulation Quantum Chemistry

Adiabatic perturbation theory for two-component systems with one heavy component

arXiv

Authors: Ryan Requist

Year

2023

Paper ID

53833

Status

Preprint

Abstract Read

~2 min

Abstract Words

108

Citations

N/A

Abstract

Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new form of kinetic energy operator with a Hermitian mass tensor and a complex-valued vector potential. All of the potentials in the effective Hamiltonian can be expressed in terms of covariant derivatives and a resolvent operator. The most salient application of the theory is to systems of electrons and nuclei. The accuracy of the theory is verified numerically in a model diatomic molecule and analytically in a vibronic coupling model.

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Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2310.09189 [2] arXiv https://arxiv.org/abs/2310.09189 [3] Publisher https://arxiv.org/abs/2310.09189

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