Related papers: Current-Voltage Curves for Molecular Junctions Com…
We study the transport through a resonant level coupled to two leads with the latter being described by Wigner's random matrices. By taking appropriate thermodynamic limit before taking the long time limit, we obtain the stationary current…
By use of the multi-Josephson junction model, we investigate voltage-biased I-V characteristics. Differently from the case of the single junction, I-V characteristics show a complicated behavior due to inter-layer couplings among…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
In this paper, we introduce an efficient method for computing curves minimizing a variant of the Euler-Mumford elastica energy, with fixed endpoints and tangents at these endpoints, where the bending energy is enhanced with a user defined…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
We consider an open molecular junction in which electrons are coupled to multi-mode phonons. Using a master equation approach for equilibrated phonons, we show that nearly-degenerate phonon modes can be mapped into an effective single mode,…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
The current density-voltage characteristic (JV) is a critical tool for understanding the behaviour of solar cells. In this article, we present an overview of the key aspects of JV analysis and introduce a user-friendly flowchart that…
The one-centre Coulomb-Sturmian convergent close-coupling method is applied to proton collisions with the boron atom and singly charged carbon ion. Here we report an update to our target-structure implementation, in which configuration…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…
We derive a steady-state, electromagnetic solution for collisional plasma and apply it to computing the total conductance for a vertically stratified ionosphere interrogated by a 3D signal with finite transverse wavelength, which we compare…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…