Related papers: MSGCorep: A package for corepresentations of magne…

Computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centres around the world each year, if…

The IBIS/ISGRI first year galactic plane survey has produced a catalogue containing 123 hard X-ray sources visible down to a flux limit of a few milliCrabs. The point source location accuracy of typically 1-3 arcminutes has allowed the…

Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection…

A major goal of CMB experiments is to obtain highly sensitive CMB maps in order to extract Spherical Harmonic Power Spectrum (SHPS) and cosmological parameters with unprecedented accuracy. We present a new map-making code (Mirage), based on…

simpcomp is an extension (a so called package) to GAP, the well known system for computational discrete algebra. The package enables the user to compute numerous properties of (abstract) simplicial complexes, provides functions to construct…

The Massive Parallel Computation (MPC) model is a theoretical framework for popular parallel and distributed platforms such as MapReduce, Hadoop, or Spark. We consider the task of computing a large matching or small vertex cover in this…

We have developed a fast, accurate and generally applicable method for inferring the power spectrum and its uncertainties from maps of the cosmic microwave background (CMB) in the presence of inhomogeneous and correlated noise. For maps…

X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…

Bottom-up coarse-grained (CG) models proved to be essential to complement and sometimes even replace all-atom representations of soft matter systems and biological macromolecules. The development of low-resolution models takes the moves…

We use models of spectrally resolved cosmic ray (CR) transport in TIGRESS MHD simulations of the local ISM to produce synthetic synchrotron emission and to test, on scales from a few kpc down to ~10 pc, the traditional estimate of magnetic…

We demonstrate the use of spatially encoded magnetic resonance to quantify ensemble dynamics of microscopic particles below the spatial resolution. By evaluating time series of k-space data-points, k-dependent motion patterns can be…

A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been developed, their extension to magnetic space groups (MSGs)…

In the recent years, we have seen a rapidly growing number of stellar magnetic field detections for various types of stars. Many of these magnetic fields are estimated from spectropolarimetric observations (Stokes V) by using the so-called…

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions…

Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…

We study the computational power of deciding whether a given truth-table can be described by a circuit of a given size (the Minimum Circuit Size Problem, or MCSP for short), and of the variant denoted as MKTP where circuit size is replaced…

We present a method for parametric modelling of the physical components of the Galaxy's magnetised interstellar medium, simulating the observables, and mapping out the likelihood space using a Markov Chain Monte-Carlo analysis. We then…

We present a two-level branch-and-bound (BB) algorithm to compute the optimal gripper pose that maximizes a grasp metric in a restricted search space. Our method can take the gripper's kinematics feasibility into consideration to ensure…

As details are missing in most representations of structures, the lack of controllability to more information is one of the major weaknesses in structure-based controllable point cloud generation. It is observable that definitions of…

Mixed-Integer Second-Order Cone Programs (MISOCPs) form a nice class of mixed-inter convex programs, which can be solved very efficiently due to the recent advances in optimization solvers. Our paper bridges the gap between modeling a class…