Andreas Savin (Laboratoire de Chimie Theorique, CNRS and Sorbonne University, Paris, France)
Density functional theory without density functionals
10 April 2018 (Tue) 15:00-16:00 S514 Seminar Room
Density functional theory states that the electronic ground state energy can be obtained by defining
- the system of interest (the nature and position of the nuclei), and
- by using a functional of the electron density.
In practice, however, a simplified model (Kohn-Sham) is solved, and the energy of the exact system is obtained using a correction that has as input the electron density (a density functional).
The work in progress tries to circumvent this last step. It is a trial to obtain corrections in a more systematic way, using mathematical interpolation techniques. At the same time, it overcomes the limitation of the theory to the ground state energy, allowing also the description of excited state energies. Finally, there is a hope for asymptotically producing bounds to the exact solution.