# Nonadiabatic quantum dynamics without potential energy surfaces

@article{Albareda2019NonadiabaticQD,
title={Nonadiabatic quantum dynamics without potential energy surfaces},
author={Guillermo Albareda and Aaron Kelly and {\'A}ngel Rubio},
journal={Physical Review Materials},
year={2019}
}
• Published 28 May 2018
• Physics
• Physical Review Materials
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with this formally exact approach, we develop a stochastic wavefunction ansatz using a set of interacting conditional wavefunctions as a basis. We show that this technique achieves quantitative accuracy for a photo-excited proton-coupled electron transfer problem…
10 Citations

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