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19 papers · 1 filter
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…
Dynamical equations for time-ordered Green's functions: from the Keldysh time-loop contour to equilibrium at finite and zero temperature
H. Ness, L. K. Dash
We study the dynamical equation of the time-ordered Green's function at finite temperature. We show that the time-ordered Green's function obeys a conventional Dyson equation only…
Momentum distribution and Compton profile by the ab initio GW approximation
Valerio Olevano, Andrey Titov, Massimo Ladisa +3
We present two possible approaches to calculate the momentum distribution n(p) and the Compton profile within the framework of the ab initio GW approximation on the self-energy. Th…
Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel
Paolo E. Trevisanutto, Aleksandrs Terentjevs, Lucian A. Constantin +2
Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-…
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
Fabio Caruso, Daniel R. Rohr, Maria Hellgren +4
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exa…
Lattice density functional theory at finite temperature with strongly density-dependent exchange-correlation potentials
Gao Xianlong, A-Hai Chen, I. V. Tokatly +1
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT)…