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Performance of wave function and Green's function methods for driven non-equilibrium dynamics

Published on:

14 May 2024

Primary Category:

Computational Physics

Paper Authors:

Cian C. Reeves,

Gaurav Harsha,

Avijit Shee,

Yuanran Zhu,

Chao Yang,

K Birgitta Whaley,

Dominika Zgid,

Vojtech Vlcek

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Key Details

Coupled cluster theory performs very accurately for weak and moderate perturbations

Green's function methods like GW improve upon mean field, but with less accuracy than coupled cluster overall

For strong driving, systems exhibit strongly correlated behavior

Coupled cluster theory breaks down and produces unphysical results under strong perturbations

Green's functions, despite being less accurate overall, better capture some effects of strong correlations

AI generated summary

Performance of wave function and Green's function methods for driven non-equilibrium dynamics

This paper compares different theoretical methods for simulating non-equilibrium quantum dynamics, driven by an intense electric field pulse. It focuses on wavefunction-based methods like configuration interaction and coupled cluster theory, and Green's function methods using approximations like GW. Under strong driving, systems can exhibit strongly correlated behavior not captured well by methods designed for weak correlations. The coupled cluster method performs excellently for weak and moderate perturbations but struggles for strong driving. Green's functions are less accurate overall but improve on mean-field and capture some effects of strong correlations.

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