Related papers: Ab initio Static Exchange-Correlation Kernel acros…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Long-range charge transfer excited states are notoriously badly underestimated in time-dependent density functional theory (TDDFT). We resolve how {\it exact} TDDFT captures charge transfer between open-shell species: in particular the role…
The spin Coulomb drag effect, arising from the exchange of momentum between electrons of opposite spins, plays a crucial role in the spin transport of interacting electron systems and can be characterized by the exchange-correlation (XC)…
We investigate the description of excitonic effects within time-dependent density-functional theory (TDDFT). The exchange-correlation kernel f_xc introduced in TDDFT allows a clear separation of quasiparticle and excitonic effects. Using a…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We develop a formalism to describe electron ejections from graphene-like targets by dark matter (DM) scattering for general forms of scalar and spin 1/2 DM-electron interactions and compare their applicability and accuracy within the…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
The combination of isochoric heating of solids by free electron lasers (FEL) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense matter (WDM) conditions relevant for…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…