Related papers: PAMOP: Petascale Atomic, Molecular and Optical Col…
In order to numerically compute scattering cross sections in QCD, one needs to deal with various kinematic divergences that appear at intermediate stages of the calculation. One way of doing this is by setting up an IR subtraction scheme.…
Cryo-electron tomography (cryo-ET) is uniquely suited to precisely localize macromolecular complexes in situ, that is in a close-to-native state within their cellular compartments, in three-dimensions at high resolution. Point pattern…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Version 2 of 'carlomat', a program for automatic computation of the lowest order cross sections of multiparticle reactions, is described. The substantial modifications with respect to version 1 of the program include: generation of a single…
A large-scale fully-digital receive antenna array can provide very high-resolution direction of arrival (DOA) estimation, but resulting in a significantly high RF-chain circuit cost. Thus, a hybrid analog and digital (HAD) structure is…
A new class of parallel algorithms is introduced that can achieve a complexity of O(n^3/2) with respect to the interprocessor communication, in the exact computation of systems with pairwise mutual interactions of all elements. Hitherto,…
In order to understand the initial partonic state in proton-nucleus and electron-nucleus collisions, we investigate the total, inelastic, and (quasi-)elastic cross sections in pA and gamma-A collisions, as these observables are insensitive…
Charged particle optics, the description of particle trajectories in the vicinity of some optical axis, describe the imaging properties of particle optics devices. Here, we present a complete and compact description of charged particle…
We present the hybrid opacity code SCO-RCG which combines statistical approaches with fine-structure calculations. Radial integrals needed for the computation of detailed transition arrays are calculated by the code SCO (Super-configuration…
The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…
We introduce COLOSS, a program designed to address the scattering problem using a bound-state technique known as complex scaling. In this method, the oscillatory boundary conditions of the wave function are transformed into exponentially…
We present a source engineering concept for a binary quantum mixture suitable as input for differential, precision atom interferometry with drift times of several seconds. To solve the non-linear dynamics of the mixture, we develop a set of…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
We present algorithmic results for the parallel assembly of many micro-scale objects in two and three dimensions from tiny particles, which has been proposed in the context of programmable matter and self-assembly for building high-yield…
Quantifying how hard it is to build a molecular graph matters for biosignature detection, chemical complexity, and cheminformatics. We present an exact, scalable algorithm to compute the molecular assembly index (MA) which prioritizes the…
The paper presents cross sections for collisions of neutral atoms/molecules with a charged nanoparticle, which is the source of the dipole potential. The accuracy of the orbital limited motion (OLM) approximation is estimated. It is shown…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
This work presents cost-effective low-rank techniques for designing robust adaptive beamforming (RAB) algorithms. The proposed algorithms are based on the exploitation of the cross-correlation between the array observation data and the…