Quantum Molecular Dynamics

Our research aims to describe and understand the dynamics of chemical reactions as accurate as possible by developing, analyzing and implementing better computational methods and numerical tools for solving the time-dependent Schrödinger equation. For  an accurate description as possible of the underlying chemistry and physics, both the electrons and nuclei of the constituent molecules are described by quantum mechanics.

The methods we develop are applied to realistic chemical problems and compared with results from experiments. We apply our methods to calculate the rate constants, photoelectron spectroscopy, and the interaction between molecules and laser pulses.

Research projects in quantum molecular dynamics

The aim of the  research is to develop, analyze and implement better computational tools and techniques for quantum molecular dynamics. For an accurate description of the underlying chemistry and physics for all realistic problems, inclusion of quantum effects, both for the electrons and the nuclei, are essential. The emphasis of my research is on efficiency, accuracy and control of the errors caused by different approximations in the modeling and numerical realization of the underlying algorithms.

Method development is of no use if the algorithms and tools are not applied to realistic problems, compared and verified against experimental data. The methodologies are, and will be, applied to chemical reactions where quantum mechanical effects are of importance but where the computational tools used today are inadequate This includes ab initio modeling of thermal rate constants in gas and condensed phases, interactions between light and molecules and the ability to control the outcome of a reaction, photo chemical processes at conical intersections as well as strongly coupled vibrations and coherence effects in electron transfer.

Ongoing projects
Wave-packet dynamics
Numerical methods for high dimensional quantum molecular dynamics