Teoretisk kemi handler om at forstå, beskrive og forudsige kemi baseret på teori. Den grundlæggende teori kommer fra de fundamentale fysiske love, beskrevet af matematiske ligninger. Selvom ligningerne er for komplicerede til at kunne løses eksakt, kan nøjagtige, approksimative løsninger implementeres i computerprogrammer. Derigennem kan computerberegninger bruges til at tolke, forudsige eller forkaste eksperimentelle resultater.
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With an initial focus on describing the electronic structure of molecules, I have over time sought a more complete picture emphasizing also environmental effects and (quantum) molecular dynamics. All these aspects are typically important for describing reality, but the level of maturity of theories for actual computations is quite different, in particular with respect to the size of the system that can be realistically treated.
A major focus point of our current research is the development of fundamentally new computational methods for the quantum description of molecular dynamics. In the long perspective our aim is to develop methods applicable to molecular systems containing 10-1000s of atoms. Such systems are presently completely out of reach of accurate quantum computations.
An essential ingredient of the present work is the use of coupled cluster theory for the description of the dynamics of the atomic nuclei. Coupled cluster (CC) theory has long been accepted as providing the golden standard for electronic structure where we have developed and applied it in many different contexts. We have defined the vibrational coupled cluster (VCC) approach and developed detailed theory and computational implementations for it.
We are developing our own MidasCpp program, and contributing to the development of
Dalton and Turbomole. We are using these and other generally available programs in our research.