Related papers: Exact time-dependent density functional theory for…
We have examined the electrical transport in disordered molecular solids. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge transport in…
We investigate nonlinear thermoelectric transport through quantum impurity systems with strong on-site interactions. We show that the steady-state transport through interacting quantum impurities in contact with electron reservoirs at…
We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET…
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and…
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Resonant tunneling through quantum dot under a finite bias voltage at zero temperature is investigated by using the adaptive time-dependent density matrix renormalization group(TdDMRG) method. Quantum dot is modeled by the Anderson…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…
We investigate static and dynamical ground-state properties of the two-impurity Anderson model at half filling in the limit of vanishing impurity separation using the dynamical density-matrix renormalization group method. In the…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…