The Project
Quantum Molecular Dynamics.
Winner
Dr Ove Christiansen
Department of Chemistry
Aarhus University
Nordre Ringgade 1
Ärhus C
Denmark
http://www.chem.au.dk/~ove/
Ove Christiansen, aged 36, is already a widely published and cited quantum chemist, and involved in two significant ongoing projects funded by Danish research agencies. Currently associate professor at the University of Aarhus in Denmark, where he gained his Ph.D in 1997, he is now himself involved in supervision of Ph.D students and post doctoral fellows involving significant teaching, refereeing and peer reviewing activities. His research focus is on advancing the application of quantum mechanics to the study of chemistry.
He said: “I am delighted to receive this award on behalf of my team. Our ambitious research project requires a dedicated focus from a team of talented researchers to progress on the solution of a set of very important but challenging theoretical and computational problems. Now we will have that unique opportunity.”
Provisional Award
€ 1,224,000
Project Description
The ambitious goal of this project is to usher in a new era of computational chemistry, where both the distribution of electrons and the motions of atomic nuclei are determined from first principles by quantum mechanics alone. Such ab initio methods are already being used, but are limited to relatively small numbers of atoms with limited degrees of freedom. This has been a major obstacle to the study of the motions of, and interactions between, atomic nuclei in most real world systems. At present, chemical reactions are often described at least partly in terms of classical mechanics based on Newton’s laws of motion, even though such techniques have known problems that lead to inaccuracies. This project aims to develop fundamentally new theories and computational methods for the study of molecular dynamics and application of quantum mechanical calculations to systems involving many degrees of freedom. Such methods would allow the behavior of larger more complex systems, and chemical reactions, to be modeled and simulated with accuracy. Christiansen anticipates that the project will yield a number of general purpose quantum mechanical tools that will become widely available, along with software for analyzing and modeling complex systems using quantum molecular dynamics.
