40 citations · 427 across the 32 of their papers we have counts for
5 papers · 1 filter
Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities
Mauricio Rodríguez-Mayorga, Daniël Keizer, Klaas J. H. Giesbertz +1
While the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before…
One-body reduced density-matrix functional theory for the canonical ensemble
Sarina M. Sutter, Klaas J. H. Giesbertz
We establish one-body reduced density-matrix functional theory for the canonical ensemble in a finite basis set at an elevated temperature. Including temperature guarantees differe…
Real space Mott-Anderson electron localization with long-range interactions: exact and approximate descriptions
Antoine Marie, Derk P. Kooi, Juri Grossi +4
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metal…
Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step
Sara Giarrusso, Roeland Neugarten, Evert Jan Baerends +1
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely: the kinetic, t…
Relativistic reduced density matrix functional theory
M. Rodríguez-Mayorga, K. J. H. Giesbertz, L. Visscher
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quant…