Finite Elements and wavelets for density functional developments

• Applicant: Professor Dr. Dietmar Kolb
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2005 to 2006
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5456942

Fully numerical solution methods (finite differences (FD), finite elements (FEM) and wavelets) have surpassed by now the efficiency (accuracy vs. computer effort) of basis methods (LCAO, STO, GTO, etc.) for a number of electronic systems, enabling very accurate density functional benchmarks both relativistically and non-relativistically better than 10-10. Their lack of any significant basis dependence provides calibration for other solution methods and very detailed investigations of important many-body approximations (Harttree-Fock, MP2, denisty functionals). The very power of FEM and wavelets for density functionals and direct solutions of the 3n dimensional Schrödinger equation shall be used for the development and testing of new exchange-correlation density functionals including dispersion (Van der Waals) contributions with the group of J.F. Dobson, Griffith University, Nathan, Australia.

• DFG Programme: Research Grants