Related papers: Self-interaction errors in density functional calc…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Electron-defect ($e$-d) interactions govern charge carrier dynamics at low temperature, where they limit the carrier mobility and give rise to phenomena of broad relevance in condensed matter physics. Ab initio calculations of $e$-d…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
It is demonstrated that non-equilibrium vibrational effects are enhanced in molecular devices for which the effective potential for vibrations is sensitive to the charge state of the device. We calculate the electron tunneling current…
Spectral weights and current-voltage characteristics of an artificial diatomic molecule are calculated, considering cases where the dots connected in series are in general different. The spectral weights allow us to understand the effects…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
A recently proposed density functional approach for steady-state transport through nanoscale systems (called i-DFT) is used to investigate junctions which are asymmetrically coupled to the leads and biased with asymmetric voltage drops. In…
We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime,…
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…
At low temperatures, the transport coefficients in the disordered electron gas acquire quantum corrections as a result of the complex interplay of disorder and interactions. The interaction corrections to the electric conductivity have…
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…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
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 investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…