Local Density Matrix Functional Theory (LDMFT)

• Applicant: Dr. Daniel Rohr
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2009 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 122142523

Quantum Chemistry provides the link between theory and experiment at the molecular scale. The central quantity in Quantum Chemistry is the electronic structure. Various theories to calculate the electronic structure are available. New theories aim at minimizing the error and the required computer power. In this project a new theory, called Local Density Matrix Functional Theory (LDMFT), is developed. Breaking and forming of a chemical bond is a typical step in a reaction mechanism. Current electronic structure theories are not capable of describing weak interactions like this. Either the error or the required computer power is too large. Spectroscopy is an important experimental technique. Calculated data complements the experimental data. Current theories are not applicable to all systems. In particular, charge transfer systems or semiconductors are calculated incorrectly. In this project a new electronic structure theory, called Local Density Matrix Functional Theory (LDMFT) will be developed. It cures the problems of present day electronic structure theories. Strongly and weakly interacting systems will be described equally well. Accurate spectroscopic data will be available for charge transfer systems. LDMFT is a combination of density matrix functionals and the Optimized Effective Potential Method (OEP).

• DFG Programme: Research Fellowships
• International Connection: Poland
• Host: Professorin Dr. Katarzyna Pernal