Project Details
Projekt
Development and implementation of modern density functional methods for property calculations
Applicant
Professor Dr. Martin Kaupp
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2007 to 2013
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 56256456
New generations of position- and orbital-dependent exchange-correlation functionals in density functional theory based on real-space descriptions shall be developed and implemented into the ReSpect and Turbomole quantum-chemical programs. We aim towards more general and universal functionals than represented by the current state of the art, without extensive parameterization. The functionals should be applicable equally well for thermochemistry, kinetics, magnetic and electric properties as well as excitation spectra. The main routes of development are: a) further improvement of local mixing functions for local hybrid functionals and subsequent validation, b) efficient self-consistent implementation of local hybrid functionals for time-dependent DFT calculations of excitation spectra of large molecules, c) extension of Becke's real-space model for non-dynamical correlation into a computationally efficient self-consistent implementation.
DFG Programme
Priority Programmes
