Related papers: First-principles modelling of molecular single-ele…
We calculate the linear-response conductance of a metallic single-electron pump using the path-integral Monte Carlo (PIMC) method. The Coulomb oscillations of the conductance are calculated to illustrate the influence of the Coulomb…
We provide a physical analysis of the charging and detection of the first few electrons in a laterally-coupled GaAs/AlGaAs quantum dot (LCQD) circuit with integrated quantum point contact (QPC) read-out. Our analysis is based on the…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We study the temperature and gate voltage dependence of the conductance of the single electron transistor focusing on highly conducting devices. Electron tunneling is treated nonperturbatively by means of path integral Monte Carlo…
In a recent Letter by the authors [I.S. Burmistrov and A.M.M. Pruisken, Phys. Rev. Lett. 101, 056801 (2008)] it was shown that single-electron devices (single electron transistor or SET) display "macroscopic charge quantization" which is…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Coulomb collisions, at appreciable ratios (\eta) of the electron to the neutral particle density, influence significantly the electron kinetics in particle swarms and in plasmas of gas discharges. This paper introduces a combination of…
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.…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
We propose a cyclic refrigeration principle based on mesoscopic electron transport. Synchronous sequential tunnelling of electrons in a Coulomb-blockaded device, a normal metal-superconductor single-electron box, results in a cooling power…
A peculiarity of the single-electron transistor effect makes it possible to observe this effect even in structures lacking a gate electrode altogether. The proposed method can be useful for experimental study of charging effects in…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
In this paper, the single-particle-reduced entropy of a nanowire field-effect transistor (NWFET) in the Coulomb blockade regime is studied by means of a multi-configurational self-consistent Green's function approach. Assuming that the…
Starting from the Kubo formula for conductance, we calculate the frequency-dependent response of a single-electron transistor (SET) driven by an ac signal. Treating tunneling processes within the lowest order approximation, valid for a wide…
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…
Single electron charging in an individual InAs quantum dot was observed by electrostatic force measurements with an atomic force microscope (AFM). The resonant frequency shift and the dissipated energy of an oscillating AFM cantilever were…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We consider transport through a single N@C60 molecule, weakly coupled to metallic leads. Employing a density-matrix formalism we derive rate equations for the occupation probabilities of many-particle states of the molecule. We calculate…