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6 papers · 2 filters
Multicomponent Density-Functional Theory for Electrons and Nuclei
Thomas Kreibich, Robert van Leeuwen, E. K. U. Gross
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer appr…
Optimized Effective Potential Method in Current-Spin Density Functional Theory
S. Pittalis, S. Kurth, N. Helbig +1
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degree…
Non-equilibrium GW approach to quantum transport in nano-scale contacts
Kristian S. Thygesen, Angel Rubio
Correlation effects within the GW approximation have been incorporated into the Keldysh non-equilibrium transport formalism. We show that GW describes the Kondo effect and the zero…
Exchange-correlation orbital functionals in current-density-functional theory: Application to a quantum dot in magnetic fields
N. Helbig, S. Kurth, S. Pittalis +2
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin…
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…
Scanning tunneling microscopy simulations of poly(3-dodecylthiophene) chains adsorbed on highly oriented pyrolytic graphite
M. Dubois, S. Latil, L. Scifo +2
We report on a novel scheme to perform efficient simulations of Scanning Tunneling Microscopy (STM) of molecules weakly bonded to surfaces. Calculations are based on a tight bindin…