Related papers: Reconstructing Interaction Potentials in Thin Film…
A new Monte Carlo method for computing thermodynamical properties of very large polyelectrolytes is presented. It is based on a renormalization group relating the original polymer to a smaller system, where in addition to the naively…
Magnetic Particle Imaging (MPI) is an emerging imaging modality that maps the spatial distribution of magnetic nanoparticles. The x-space reconstruction in MPI results in highly blurry images, where the resolution depends on both system…
We present a numerical scheme to reconstruct a subset of the entanglement spectrum of quantum many body systems using quantum Monte Carlo. The approach builds on the replica trick to evaluate particle number resolved traces of the first n…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
Quantitative theory of interbilayer interactions is essential to interpret x-ray scattering data and to elucidate these interactions for biologically relevant systems. For this purpose Monte Carlo simulations have been performed to obtain…
Scanning Tunneling Microscopy (STM) enables fabrication of atomically precise structures with unique properties and growing technological potential. However, reproducible manipulation of covalently bonded atoms requires control over the…
A kinetic Monte Carlo method was used to simulate the diffusion of reptating polymer chains across the interface. A time-resolved fluorescence technique conjunction with direct energy transfer method was used to measure the extend of…
Generating high-quality, realistic rendering images for real-time applications generally requires tracing a few samples-per-pixel (spp) and using deep learning-based approaches to denoise the resulting low-spp images. Existing denoising…
Single-particle imaging with X-ray free-electron lasers depends crucially on algorithms that merge large numbers of weak diffraction patterns despite missing measurements of parameters such as particle orientations. The…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
We present a flexible code created for imaging from the bispectrum and visibility-squared. By using a simulated annealing method, we limit the probability of converging to local chi-squared minima as can occur when traditional imaging…
Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate…
Computed Tomography (CT) imaging, while essential for diagnostics, exposes patients to ionizing radiation. To accurately quantify radiation dosage, this study introduces MIDSX, a specialized open-source Monte Carlo (MC) photon transport…
We show that an arbitrary spatial distribution of complex refractive index inside an object can be exactly represented as a sum of two "monomorphous" complex distributions, i.e. the distributions with the ratios of the real part to the…
We develop a comprehensive approach to simulate the deformation of mirrors and lenses due to thermal and mechanical stresses that couples efficiently to photon-based optics simulations. This expands upon previous work where we demonstrated…
The Hamiltonian Monte Carlo (HMC) method allows sampling from continuous densities. Favorable scaling with dimension has led to wide adoption of HMC by the statistics community. Modern auto-differentiating software should allow more…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
We propose algorithms based on an optimisation method for inverse multislice ptychography in, e.g. electron microscopy. The multislice method is widely used to model the interaction between relativistic electrons and thick specimens. Since…