Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials IV (joint session O/MM/DS/TT/CPP)

CPP 44.7: Talk

Wednesday, March 14, 2018, 12:15–12:30, HL 001

Approach to Orbital-free DFT with Englert-Schwinger model — •Jouko Lehtomäki and Olga Lopez-Acevedo — COMP Centre of Excellence, Department of Applied Physics, Aalto University, Finland

We briefly present the Englert and Schwinger (ES) model in comparison with other approaches to orbital-free DFT. Essential failure of many kinetic energy density functionals is that they can not describe the most tightly bound core electrons in a satisfactory manner. Englert-Schwinger model allows treating these problematic electrons with more accurate single-particle wavefunctions while still obtaining the self-consistent orbital-free solution to the electronic problem.

Specifically, we detail how the ES model compares to the more known Thomas-Fermi-Dirac-Weizsäcker model self-consistently in atoms. We look at the total energy and few geometric properties. We show qualitative improvement in Pauli potential, which shows unphysical singularities near nucleus when the most tightly bound electrons are not treated correctly. We present how augmentation of the model with Kohn-Sham orbitals allows us to explore all-electron solution to the OFDFT problem and how this paves way for an orbital-free DFT method which does not need pseudopotentials.