Related papers: Towards a description of the Kondo effect using ti…
We calculate conductance through a quantum dot weakly coupled to metallic contacts by means of Keldysh out of equilibrium formalism. We model the quantum dot with the SU(2) Anderson model and consider the limit of infinite Coulomb…
We compare the conductance of an interacting ring of six lattice sites threaded by flux $\pi$ in a two terminal setup with the conductance of the corresponding Kohn-Sham particles. Based on symmetry considerations we can show that even…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
We investigate how Kondo phenomenon occurs in the Anderson model dynamically coupled with local Jahn-Teller phonons. It is found that the total angular moment composed of electron pseudo-spin and phonon angular moments is screened by…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
A theory of the Kondo effect in quantum dots at zero temperature in the presence of arbitrary intense AC potentials is presented.We generalize the Friedel-Langreth sum rule to take care of charge conservation and propose a consistent…
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) which is absent in many popular local and semilocal…
We present a fully nonequilibrium calculation of the low temperature transport properties of a quantum dot in the Kondo regime when an AC potential is applied to the gate voltage. We solve a time dependent Anderson model with finite on-site…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems.…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
The zero-temperature magnetic field-dependent conductance of electrons through a one-dimensional non-interacting tight-binding chain with an interacting {\it side} dot is reviewed and analized further. When the number of electrons in the…
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…