Related papers: The particle-hole map: a computational tool to vis…
Time- and frequency resolved optical signals provide insights into the properties of light harvesting molecular complexes, including excitation energies, dipole strengths and orientations, as well as in the exciton energy flow through the…
Cosmic-ray acceleration processes in astrophysical plasmas are often investigated with fully-kinetic or hybrid kinetic numerical simulations, which enable us to describe a detailed microphysics of particle energization mechanisms. Tracing…
We describe a technique for mapping the spatial variation of static electric, static magnetic, and rf magnetic fields using a pulsed atomic or molecular beam. The method is demonstrated using a beam designed to measure the electric dipole…
We apply quantum continuum mechanics to the calculation of the excitation spectrum of a coupled electron-hole bilayer. The theory expresses excitation energies in terms of ground-state intra- and inter-layer pair correlation functions,…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Strong coupling between electrical and mechanical phenomena and the presence of switchable polarization have enabled applications of ferroelectric materials for nonvolatile memories (FeRAM), data storage, and ferroelectric lithography.…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Following Sham and Rice [L. J. Sham, T. M. Rice, Phys. Rev. 144 (1966) 708] the correlated motion of particle-hole pairs is studied, starting from the general two-particle Greens function. In this way we derive a matrix equation for…
During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic…
$\gamma$-ray pulsar halos, most likely formed by inverse Compton scattering of electrons and positrons propagating in the pulsar-surrounding interstellar medium with background photons, serve as an ideal probe for Galactic cosmic-ray…
Graph transformation approaches have been successfully used to analyse and design chemical and biological systems. Here we build on top of a DPO framework, in which molecules are modelled as typed attributed graphs and chemical reactions…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
A framework is introduced for expressing electromagnetic (EM) potentials and fields of single atomic or molecular emitters modeled as oscillating dipoles, which follows a recently proposed method for solving inhomogeneous wave equations for…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Radiotherapy is sensitive to executional and preparational uncertainties that propagate to uncertainty in dose and plan quality indicators like dose-volume histograms (DVHs). Current approaches to quantify and mitigate such uncertainties…
We propose a novel Particle Flow Map (PFM) method to enable accurate long-range advection for incompressible fluid simulation. The foundation of our method is the observation that a particle trajectory generated in a forward simulation…
Polarimeric maps have been used on the characterization of the magnetic field in molecular clouds. However, it is difficult to determine the 3-dimensional properties of these regions from the projected maps. In that case, numerical…
Exciton many-body interaction bear great implication for application in advanced photonic devices and quantum science and technology such as quantum computing, but the fundamental understanding about exciton many-body interaction is very…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Numerous physical phase plates (PP) for phase-contrast enhancement in transmission electron microscopy (TEM) have been proposed and studied with the hole-free or Volta PP having a high impact and interest in recent years. This study is…