Related papers: Towards a description of the Kondo effect using ti…
The time-development of the Kondo effect is theoretically investigated by studying a quantum dot suddenly shifted into the Kondo regime by a change of voltage on a nearby gate. Using time-dependent versions of both the Anderson and Kondo…
We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…
The Fano-Kondo effect in zero-bias conductance is studied based on a theoretical model for the T-shaped quantum dot by the finite temperature density matrix renormalization group method. The modification of the two Fano line shapes at much…
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 calculate the conductance through a single quantum dot coupled to metallic leads, modeled by the spin 1/2 Anderson model. We adopt the finite-U extension of the noncrossing approximation method. Our results are in good agreement with…
We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to…
Employing the linear response Kubo formalism as implemented in a fully relativistic multiple-scattering Korringa-Kohn-Rostoker Green function method a systematic first-principles study based on density-functional theory (DFT) of the…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…
From the perspective of perturbation theory, we propose a systematic procedure for the evaluation of the derivative discontinuity (DD) of the exchange-correlation energy functional in Kohn-Sham density functional theory (KS-DFT), wherein…
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…