Related papers: The dark side of DFT based transport calculations
The frequency-dependent longitudinal and Hall conductivities --- $\sigma_{xx}$ and $\sigma_{xy}$ --- are dimensionless functions of $\omega/T$ in 2+1 dimensional CFTs at nonzero temperature. These functions characterize the spectrum of…
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors. For the…
We calculate the conductance through rings with few sites $L$ described by the $t-J$ model, threaded by a magnetic flux $\Phi$ and weakly coupled to conducting leads at two arbitrary sites. The model can describe a circular array of quantum…
The transmission of electrons through a non-interacting tight-binding chain with an interacting side quantum dot (QD) is analized. When the Kondo effect develops at the dot the conductance presents a wide minimum, reaching zero at the…
With the Finite temperature Density Matrix Renormalization Group method (FT-DMRG), we depeloped a method to calculate thermo-dynamical quantities and the conductance of a quantum dot system. Conductance is written by the local density of…
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…
The bulk conductivity of a two-dimensional system is studied assuming that quantum interference effects break time-reversal symmetry in the presence of strong spin-orbit interaction and strong lattice potential. The study is carried out by…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the…
We investigate transport of correlated fermions through a junction of three one-dimensional quantum wires pierced by a magnetic flux. We determine the flow of the conductance as a function of a low-energy cutoff in the entire parameter…
Correlation effects on electron transport through a system of T-shaped double-dots are investigated, for which only one of the dots is directly connected to the leads. We evaluate the local density of states and the conductance by means of…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
We describe electrical transport in ideal single-layer graphene at zero applied bias. There is a crossover from collisionless transport at frequencies larger than k_B T/hbar (T is the temperature) to collision-dominated transport at lower…