956 citations · 6.7k across the 107 of their papers we have counts for
11 papers · 1 filter
Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation
Ville J. Härkönen, Robert van Leeuwen, E. K. U. Gross
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interac…
Source-free exchange-correlation magnetic fields in density functional theory
S. Sharma, E. K. U. Gross, A. Sanna +1
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: . However, it is also correct…
The virial theorem and exact properties of density functionals for periodic systems
H. Mirhosseini, A. Cangi, T. Baldsiefen +3
In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving exact properties of density functionals. Preexisting mathematical dif…
Potential functionals versus density functionals
Attila Cangi, E. K. U. Gross, Kieron Burke
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defi…
Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system
Tim Baldsiefen, E. K. U. Gross
In this work, we propose a self-consistent minimization procedure for functionals in reduced density matrix functional theory. We introduce an effective noninteracting system at fi…
Electronic structure via potential functional approximations
Attila Cangi, Donghyung Lee, Peter Elliott +2
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-…