Energy-conserving coupled trajectory mixed quantum-classical dynamics

Evaristo Villaseco Arribas; Neepa T Maitra

doi:10.1063/5.0149116

Energy-conserving coupled trajectory mixed quantum-classical dynamics

J Chem Phys. 2023 Apr 28;158(16):161105. doi: 10.1063/5.0149116.

Authors

Evaristo Villaseco Arribas¹, Neepa T Maitra¹

Affiliation

¹ Department of Physics, Rutgers University, Newark, New Jersey 07102, USA.

PMID: 37096853
DOI: 10.1063/5.0149116

Abstract

The coupled-trajectory mixed quantum-classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first principles. However, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully's extended coupling region model and photoisomerization in a retinal chromophore model.