Related papers: Current-spin-density functional study of persisten…
Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…
Persistent and radiation-induced currents in distorted narrow quantum rings are theoretically investigated. We show that ring distorsions can be described using a geometrical potential term. We analyse the effect of this term on the current…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We investigate the persistent current influenced by the spin fluctuations in a mesoscopic ring weakly coupled to a quantum dot. It is shown that the Kondo effect gives rise to some unusual features of the persistent current in the limit…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
We demonstrate that persistent current in meso- and nanorings may fluctuate down to zero temperature provided the current operator does not commute with the total Hamiltonian of the system. For a model of a quantum particle on a ring we…
The persistent current in strictly one-dimensional Dirac systems is investigated within two different models, defined in the continuum and on a lattice, respectively. The object of the study is the effect of a single magnetic or nonmagnetic…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
The electronic transport of a noninteracting quantum ring side-coupled to a quantum wire is studied via a single-band tunneling tight-binding Hamiltonian. We found that the system develops an oscillating band with antiresonances and…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
We analyze the ground state energy and spin of quantum dots obtained from spin density functional theory (SDFT) calculations. First, we introduce a Strutinsky-type approximation, in which quantum interference is treated as a correction to a…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
We clarify some misunderstandings on the time-dependent current density functional theory for open quantum systems we have recently introduced [M. Di Ventra and R. D'Agosta, Phys. Rev. Lett. {\bf 98}, 226403 (2007)]. We also show that some…
Spin-polarized current effect is studied on the static and dynamic magnetization of the antiferromagnet in a ferromagnet - antiferromagnet nanojunction. The macrospin approximation is generalized to antiferromagnets. Canted…
Using time-dependent density functional theory, we study how density and size of impurities govern dissipation of persistent currents of fermionic superfluid rings in the BCS regime. The critical winding number for vortex emission increases…
Time-dependent spin density functional theory (TD-SDFT) allows the theoretical description of spin and magnetization dynamics in electronic systems from first quantum mechanical principles. TD-SDFT accounts for electronic interaction…
Quantum simulators hold the promise of probing central questions of high-energy physics in tunable condensed matter platforms, for instance the physics of confinement. Local defects can be an obstacle in these setups harming their…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…