Research Explorer

Project

Variationally optimized density matrices in relation to chemical bonding
Code
3F005209
Duration
01 October 2009 → 30 September 2013
Funding
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
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.