63 citations · 188 across the 5 of their papers we have counts for
7 papers
Conditional probability density functional theory for solids
Peiwei You, Ryan Pederson, Kieron Burke +1
The recently developed conditional probability density functional theory (CP-DFT) yields direct access to the exchange-correlation hole of a system, an important correlation functi…
From Kohn-Sham to many-electron energies via step structures in the exchange-correlation potential
Eli Kraisler, M. J. P. Hodgson, E. K. U. Gross
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challeng…
Transverse spin gradient functional for non-collinear spin density functional theory
F. G. Eich, E. K. U. Gross
We present a novel functional for spin density functional theory aiming at the description of non-collinear magnetic structures. The construction of the functional employs the spin…
Reduced Density Matrix Functional Theory at Finite Temperature: Theoretical Foundations
Tim Baldsiefen, Attila Cangi, E. K. U. Gross
We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show th…
Discontinuity of the chemical potential in RDMFT for open-shell systems
N. Helbig, N. N. Lathiotakis, E. K. U. Gross
We employ reduced density-matrix functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derive…
Performance of one-body reduced density matrix functionals for the homogeneous electron gas
N. N. Lathiotakis, N. Helbig, E. K. U. Gross
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them t…