Related papers: First-Principles Analysis of Molecular Conduction …
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…
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…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
We introduce a theoretical approach based on scattering theory and total energy methods that treats transport non-linearities, conformational changes and charging effects in molecular wires in a unified way. We apply this approach to…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
Equilibrium structure, local densities of states, and electronic transport in a gold nanowire made of a four-atom chain supported by two gold electrodes, which has been imaged recently by high-resolution electron microscopy, and chemical…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
Kelvin probe force microscopy (KPFM) is a powerful tool for studying contact electrification at the nanoscale, but converting KPFM voltage maps to charge density maps is non-trivial due to long-range forces and complex system geometry. Here…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
Photo-induced charge separation in nanowires or molecular wires had been studied in previous experiments and simulations. Most researches deal with the carrier diffusions with the classical phenomenological models, or the static energy…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Low-temperature electronic conductance in nanocontacts, scanning tunneling microscopy (STM), and metal break junctions involving magnetic atoms or molecules is a growing area with important unsolved theoretical problems. While the detailed…
We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the…