Code
3F005209
Duration
01 October 2009 → 30 September 2013
Funding
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Promotor
Fellow
Research disciplines
-
Natural sciences
- Applied mathematics in specific fields
- Elementary particle and high energy physics
- Quantum physics
- Theoretical and computational chemistry
- Other chemical sciences
Keywords
chemical bonding
variational optimization
N-representability
density matrices
Project description
Variational optimization of the second-order density matrix is an alternative to wave function based ab initio methods. The main difficulty in this method is the 'N-representability problem', which is usually cannot be solved exactly. Does this method yield correct chemical properties? This issue is investigated using our own optimization program, applied to relevant chemical problems.