Related papers: TBPLaS: a Tight-Binding Package for Large-scale Si…
An elastic rod model for semi-flexible polymers is presented. Theory for a continuum rod is reviewed, and it is shown that a popular discretised model used in numerical simulations gives the correct continuum limit. Correlation functions…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…
Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
Persistent topological Laplacians are operators that provide persistent Betti numbers and additional multiscale geometric information through the eigenvalues of the persistent topological Laplacian matrix. We introduce a framework and novel…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
We present TDS Simulator, a new software tool aimed at modelling thermal desorption spectroscopy (TDS) experiments. TDS is a widely used technique for quantifying key characteristics of hydrogen-material interactions, such as diffusivity…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Out-of-equilibrium dynamics of non-integrable Hamiltonian many-body quantum systems are characterized by highly entangled wave functions. Near-maximal entanglement arises in systems exhibiting thermalization or pre-thermalization, where the…
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration…
Embedded cyber-physical systems (CPS) are commonly built upon heterogeneous digital and analog integrated circuits, including sensors and actuators. Less common is their deployment on parallel, NoC based designs based on general purpose…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
We introduce SpinPulse, an open-source python package for simulating spin qubit-based quantum computers at the pulse-level. SpinPulse models the specific physics of spin qubits, particularly through the inclusion of classical non-Markovian…
An open source software package for performing dynamic RMS simulation of small to medium-sized power systems is presented, written entirely in the Python programming language. The main objective is to facilitate fast prototyping of new wide…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
QwaveMPS is an open-source Python library for simulating one-dimensional quantum many-body waveguide systems using matrix product states (MPS). It provides a user-friendly interface for constructing, evolving, and analyzing quantum states…
Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms…
In scientific and engineering scenarios, a recurring task is the detection of low-dimensional families of signals or patterns. A classic family of approaches, exemplified by template matching, aims to cover the search space with a dense…
The time-symmetric block time--step (TSBTS) algorithm is a newly developed efficient scheme for $N$--body integrations. It is constructed on an era-based iteration. In this work, we re-designed the TSBTS integration scheme with dynamically…