Related papers: Fundamentals of Time-Resolved Charge-Transfer in T…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay between the crystal structure and the electron dynamics by…
We consider coherent single-electron dynamics in the one-dimensional nanostructure under resonant electromagnetic pulse. The structure is composed of two deep quantum wells positioned at the edges of structure and separated by a sequence of…
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)…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linear response close to a non-degenerate ground state, and prove…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H$_2$ in a spin-restricted Kohn-Sham formalism, i.e. without…
Electron fractionalization is intimately related to topology. In one-dimensional systems, fractionally charged states exist at domain walls between degenerate vacua. In two-dimensional systems, fractionalization exists in quantum Hall…
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition…
Exact diagonalisations of the extended Hubbard model are performed. In the insulating regime it is shown that the nearest neighbour copper-oxygen repulsion, $V$, leads to Frenkel excitons in the charge transfer gap at values of $V$ of the…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
Correspondences between the Thomson Problem and atomic electron shell-filling patterns are observed as systematic non-uniformities in the distribution of potential energy necessary to change configurations of $N\le 100$ electrons into…