Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 4: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge I (joint session O/CPP/DS/TT)

O 4.5: Vortrag

Montag, 1. April 2019, 11:45–12:00, H9

Time evolution of the natural occupation numbers — •Carlos Benavides-Riveros and Miguel A. L. Marques — Martin-Luther Universität Halle Wittenberg

Reduced density matrix functional theory (RDMFT) is based on the Gilbert theorem, which asserts that the ground-state wave function can be written as a functional of the one-body reduced density matrix. Since RDMFT accounts for fractional natural occupation numbers, it captures quite well static (strong) electron correlation (unlike DFT, RDMFT correctly predicts the insulating behavior of Mott-type insulators). Yet the time-dependent extension of RDMFT suffers from various shortcomings. Chief among them, the current status of the theory does not allow the fermionic occupation numbers to evolve in time. It is known that this deficiency is connected to the failure of RDMFT to account for relative phases at the level of the two-body reduced density matrix. Based on recent results on fermionic exchange symmetry, we propose a new equation for the time evolution of the fermionic occupation numbers.