Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG

Wang, YH; Ren, JJ; Shuai, ZG

Shuai, ZG (corresponding author), Tsinghua Univ, MOE Key Lab Organ OptoElect & Mol Engn, Dept Chem, Beijing 100084, Peoples R China.

JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (21):

Abstract

In this work, we propose a new method to calculate molecular nonradiative electronic relaxation rates based on the numerically exact time-dependent de......

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