206 citations · 712 across the 13 of their papers we have counts for
13 papers
Delocalized Electronic Excitations and their Role in Directional Charge Transfer in the Reaction Center of Rhodobacter Sphaeroides
Sabrina Volpert, Zohreh Hashemi, Johannes M. Foerster +4
In purple bacteria, the fundamental charge-separation step that drives the conversion of radiation energy into chemical energy proceeds along one branch - the A branch - of a heter…
One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
Tobias Schmidt, Eli Kraisler, Leeor Kronik +1
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day dens…
Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue
Eli Kraisler, Tobias Schmidt, Stephan Kümmel +1
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron system…
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
Tobias Schmidt, Eli Kraisler, Adi Makmal +2
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local corr…
Measuring excitation-energy transfer with a real-time time-dependent density functional theory approach
Dirk Hofmann, Heiko Appel, Massimiliano Di Ventra +1
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the sto…
Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
Stephan Kümmel, John P. Perdew
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}σ}(\re)$ must be obtained as the solution of the optimized effec…