Related papers: Charge-transfer in time-dependent density-function…
Interactions in one-dimensional (1D) electron systems are expected to cause a dynamical separation of electronic spin and charge degrees of freedom. A promising system for experimental observation of this non-Fermi-liquid effect consists of…
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
We discuss charge symmetry and charge independence breaking in a chiral effective field theory approach for few-nucleon systems based on a modified Weinberg power counting. We construct a two-nucleon potential with bound and scattering…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
We revisit the problem of dynamical response in spin-charge separated one dimensional quantum fluids. In the framework of Luttinger liquid theory, the dynamical response is formulated in terms of noninteracting bosonic collective…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies…
It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing strongly correlated density distributions in one dimension. In this manuscript, we extend the…
Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…
We describe the spin and charge dynamics of the system of two electrons confined within a double quantum dot defined in a quantum wire. The spin dynamics is driven by the electron motion in presence of the spin-orbit interaction and the…
We consider a model of one dimensional spin-1 bosons with repulsive density-density interactions and antiferromagnetic exchange. We show that the low energy effective field theory is given by a spin-charge separated theory of a…