The quest to simulate excited-state dynamics of transition metal complexes

Abstract

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From electronic structure methods suitable to describe transition metal complexes to approaches able to simulate their nuclear dynamics under the effect of light, we lay particular attention to build a bridge between theory and experiment by critically discussing the different models commonly adopted in the interpretation of spectroscopic experiments and the simulation of particular observables. Thereby, we review all the studies of excited state dynamics on transition metal complexes, both in gas phase and in solution from reduced to full dimensionality

81 pages, 10 figures, submitted to JACS Au

References in corpus (6)

• Multilayer multi-configuration time-dependent Hartree method: implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine
• A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
• Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group
• On-the-fly CASPT2 surface hopping dynamics
• Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
• Validating Fewest-Switches Surface Hopping in the Presence of Laser Fields