40 citations · 427 across the 32 of their papers we have counts for
4 papers · 2 filters
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…
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…