Accurate description of finite-temperature vibrational dynamics is indispensable in the
computation of two-dimensional electronic spectra. Such simulations are often based on the …

Ab initio computation of two-dimensional electronic spectra is an expanding field, whose
goal is improving upon simple, few-dimensional models often employed to explain …

Numerically exact simulations of quantum reaction dynamics, including nonadiabatic effects
in excited electronic states, are essential to gain fundamental insights into ultrafast chemical …

Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …

Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical
molecular dynamics that can treat electronically nonadiabatic effects. Although a severe …

When computing quantum-mechanical observables, the``curse of dimensionality''limits the
naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman …

The inclusion of temperature effects is important to properly simulate and interpret
experimentally observed vibrationally resolved electronic spectra. We present a numerically …

The moving boundary truncated grid (TG) method, previously developed to integrate the
time-dependent Schrödinger equation and the imaginary time Schrödinger equation, is …

This thesis introduces numerically exact methods for simulating the quantum dynamics of
complex molecular systems beyond the limitations of current models like Transition State …

Molecular spectroscopy is an essential experimental technique in both fundamental physical
sciences and applied research. For example, electronic spectroscopy, in which light induces …