相关论文: Graph-theoretical evaluation of the inelastic prop…
The recent experimental observations of designer Dirac Fermions and topological phases in molecular graphene are addressed theoretically. Using scattering theory we calculate the electronic structure of finite lattices of scattering centers…
Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The…
Graphs are widely used for describing systems made up of many interacting components and for understanding the structure of their interactions. Various statistical models exist, which describe this structure as the result of a combination…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
Mechanistic interpretability aims to reverse-engineer transformer computations by identifying causal circuits through activation patching. However, scaling these interventions across diverse prompts and task families produces…
We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidences that the long…
We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…
Destructive quantum interference (DQI) in single molecule electronics is a purely quantum mechanical effect and entirely defined by inherent properties of the molecule in the junction such as its structure and symmetry. This definition of…
Coding schemes with extremely low computational complexity are required for particular applications, such as wireless body area networks, in which case both very high data accuracy and very low power-consumption are required features. In…
Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…
The history-dependent behaviors of classical plasticity models are often driven by internal variables evolved according to phenomenological laws. The difficulty to interpret how these internal variables represent a history of deformation,…
In this paper, we use graph theory to solve wave scattering problems in the discrete dipole approximation. As a key result of this work, in the presence of active scatterers, we present a systematic method to find arbitrary large-order zero…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
The kinetic energy distribution function satisfying the Boltzmann equation is studied analytically and numerically for a system of inelastic hard spheres in the case of binary collisions. Analytically, this function is shown to have a…
The graph isomorphism problem asks whether two graphs are identical up to vertex relabeling. While the exact problem admits quasi-polynomial-time classical algorithms, many applications in molecular comparison, noisy network analysis, and…