相关论文: Effects of self-interaction corrections on the tra…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
Self-assembled-monolayer (SAM) molecular junctions (MJs) constitute a promising building block candidate for future molecular electronic devices. Transport properties of SAM-MJs are usually calculate using either the phenomenological…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously…
We investigate finite temperature corrections to the Landauer formula due to electron-electron interaction within the quantum point contact. When the Fermi level is close to the barrier height, the interaction is strongly enhanced due to…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…