Related papers: A theoretical view on unimolecular rectification
A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
We discuss the general form of the transmission spectrum through a molec- ular junction in terms of the Green function of the isolated molecule. By introducing a tight binding method, we are able to translate the Green func- tion properties…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
The rotation of trapped molecules offers a promising platform for quantum technologies and quantum information processing. In parallel, quantum error correction codes that can protect quantum information encoded in rotational states of a…
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
Laser control of molecular rotation is an area of active research. A number of recent studies has aimed at expanding the reach of rotational control to extreme, previously inaccessible rotational states, as well as controlling the…
We investigate electrical conduction through individual oligopeptide molecules thiol-bonded between gold nanocontacts using ab initio and semi-empirical techniques. Our theory explains for the first time these molecules' experimentally…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed 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…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
We derive a closed equation of motion for the one particle density matrix of a quantum system coupled to multiple baths using the Redfield master equation combined with a mean-field approximation. The steady-state solution may be found…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…