Related papers: First-principles many-body models for electron tra…
Many-body electron interactions are at the heart of chemistry and solid-state physics. Understanding these interactions is crucial for the development of molecular-scale quantum and nanoelectronic devices. Here, we investigate…
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…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
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…
In this Chapter, we present recent theoretical developments on the finite temperature transport of one dimensional electronic and magnetic quantum systems as described by a variety of prototype models. In particular, we discuss the…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…
The electron spin transport in condensed matter, Spintronics, is a subject of rapidly growing interest both scientifically and from the point of view of applications to modern and future electronics. In many cases the electron spin…
We present a theory of single-electron tunneling transport through a ferromagnetic nanoparticle in which particle-hole excitations are coupled to spin collective modes. The model employed to describe the interaction between quasiparticles…
The significant experimental advances of the last few decades in dealing with the interaction of spin currents and nanomagnets, at the device level, has allowed envisioning a broad class of devices that propose to implement information…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
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.…