Related papers: FEMSIM+HRMC: Simulation of and Structural Refineme…
Ideal models of complex materials must satisfy all available information about the system. Generally, this information consists of experimental data, information implicit to sophisticated interatomic interactions and potentially other {\it…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Fluorescence fluctuations-based super-resolution microscopy (FF-SRM) is an emerging field promising low-cost and live-cell compatible imaging beyond the resolution of conventional optical microscopy. A comprehensive overview on how the…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…
In our work we focus on the accurate computation of light propagation in finite size photonic crystal structures with the finite element method (FEM). We discuss how we utilize numerical concepts like high-order finite elements, transparent…
In this paper a problem of numerical simulation of hydraulic fractures is considered. An efficient algorithm of solution is proposed for the plain strain model of hydraulic fracturing. The algorithm utilizes a FEM based subroutine to…
Structured illumination microscopy (SIM) uses a set of images captured with different illumination patterns to computationally reconstruct resolution beyond the diffraction limit. Here, we propose an alternative approach using a single…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
Quantum error mitigation (QEM) has emerged as a powerful tool for the extraction of useful quantum information from quantum devices. Here, we introduce the Subspace Noise Tailoring (SNT) algorithm, which efficiently combines the cheap cost…
We present HSIM: a dedicated pipeline for simulating observations with the HARMONI integral field spectrograph on the European Extremely Large Telescope. HSIM takes high spectral and spatial resolution input data-cubes, encoding physical…
We present mrfmsim, an open-source Python package that facilitates the design, simulation, and analysis of magnetic resonance force microscopy (MRFM) experiments. MRFM is a scanning-probe technique that detects magnetic resonance from…
We present ffsim, an open-source software library for fast simulation of fermionic quantum circuits. ffsim exploits conservation of particle number and the z component of spin, symmetries present in a wide range of fermionic systems, to…
We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this…
Number-conserved subspace encoding reduces resources needed for quantum simulations, but scalable complexity trade-off bounds for $M$ modes and $N$ particles with $\mathcal{O}(N\log M)$ qubits have remained unknown. We study…
Quantum simulators based on cold atomic gases can provide an ideal platform to study the microscopic mechanisms behind intriguing properties of solid materials and further explore novel exotic phenomena inaccessible by chemical synthesis.…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
The Fermi-Hubbard model (FHM) is a simple yet rich model of strongly interacting electrons with complex dynamics and a variety of emerging quantum phases. These properties make it a compelling target for digital quantum simulation.…
We aim to automatize the identification of collective variables to simplify and speed up enhanced sampling simulations of conformational dynamics in biomolecules. We focus on anharmonic low-frequency vibrations that exhibit fluctuations on…
Nowadays, micromagnetic simulations are a common tool for studying a wide range of different magnetic phenomena, including the ferromagnetic resonance. A technique for evaluating reliability and validity of different micromagnetic…