Observable Error Bounds of the Time-splitting Scheme for Quantum-Classical Molecular Dynamics

DOI10.1137/21M1462349MaRDI QIDQ6375527arXivFDO

Authors Di Fang

Publication date 18 August 2021

Published in arXiv

Full work available at URL https://doi.org/10.1137/21M1462349

Mathematics Subject Classification ID

Asymptotic behavior of solutions to PDEs (35B40) Time-dependent Schrödinger equations and Dirac equations (35Q41) PDEs in connection with statistical mechanics (35Q82) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Atomic physics (81V45) Computational molecular dynamics in statistical mechanics (82M37)

arXiv classification

cs.NAmath.NAquant-ph

Abstract: Quantum-classical molecular dynamics, as a partial classical limit of the full quantum Schr"odinger equation, is a widely used framework for quantum molecular dynamics. The underlying equations are nonlinear in nature, containing a quantum part (represents the electrons) and a classical part (stands for the nuclei). An accurate simulation of the wave function typically requires a time step comparable to the rescaled Planck constant $h$, resulting in a formidable cost when $hll1$. We prove an additive observable error bound of Schwartz observables for the proposed time-splitting schemes based on semiclassical analysis, which decreases as $h$ becomes smaller. Furthermore, we establish a uniform-in-$h$ observable error bound, which allows an $mathcalO(1)$ time step to accurately capture the physical observable regardless of the size of $h$. Numerical results verify our estimates.

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