Related papers: Convergence method for calculating solutions to th…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The dispersion coefficient of the constant phase element (CPE) is typically treated as an empirical fitting parameter in the analysis of impedance spectroscopy data, with no clear physical meaning. Here we seek to establish a energy-based…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
We theoretically propose a multidimensional high-harmonic echo spectroscopy technique which utilizes strong optical fields to resolve coherent electron dynamics spanning an energy range of multiple electron Volts. Using our recently…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
This paper describes the use of Feynman photon path integrals to compute the probability of detecting reflected, diffracted, and scattered photons at different points in space after interacting with conduction electrons. Five examples are…
The scattering of electrons on impurities with internal degrees of freedom is bound to produce the signatures of the scatterer's own dynamics and results in nontrivial electronic transport properties. Previous studies of polaronic…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
The many electron correlated scattering (MECS) approach to quantum electronic transport was investigated in the linear response regime [I. Baldea and H. Koeppel, Phys. Rev. B. 78, 115315 (2008)]. The authors suggest, based on numerical…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
This text describes a method to simultaneously reconstruct flow states and determine particle properties from Lagrangian particle tracking (LPT) data. LPT is a popular measurement strategy for fluids in which particles in a flow are…
We consider a single electron traveling along a strictly one-dimensional quantum wire interacting with another electron in a quantum ring capacitively coupled to the wire. We develop an exact numerical method for treating the scattering…
Inelastic light scattering is an intensively used tool in the study of electronic properties of solids. Triggered by the discovery of high temperature superconductivity in the cuprates and by new developments in instrumentation, light…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
We study a moving adsorbate interacting with a metal electrode immersed in a solvent using the time-dependent Newns-Anderson-Schmickler model Hamiltonian. We have adopted a semiclassical trajectory treatment of the adsorbate to discuss the…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
A fractional variational principle was derived in order to be used with lagrangians containing fractional derivatives of order 1/2. By forcing the action associated to this type of lagrangian to be stationary, a modified fractional…
Inverse scattering problems of the reconstructions of physical properties of a medium from boundary measurements are substantially challenging ones. This work aims to verify the performance on experimental data of a newly developed…