Related papers: Guidelines for the Calculation of Bound Molecular …
Techniques like speckle holography and shearography are rarely applied due to the complexity of instrument setup and lack of automated result analysis, despite their potential. By simulating speckle interferometric outcomes, we seek to…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
Nonlinear spectroscopy employs a series of laser pulses to interrogate dynamics in large interacting many-body systems, and has become a highly successful method for experiments in chemical physics. Current quantum optical experiments…
Molecular dynamics simulations have the potential to provide atomic-level detail and insight to important questions in chemical physics that cannot be observed in typical experiments. However, simply generating a long trajectory is…
Measures of discrepancy between probability distributions (statistical distance) are widely used in the fields of artificial intelligence and machine learning. We describe how certain measures of statistical distance can be implemented as…
Opacities of molecules in exoplanet atmospheres rely on increasingly detailed line-lists for these molecules. The line lists available today contain for many species up to several billions of lines. Computation of the spectral line profile…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Spectral unmixing is a crucial processing step when analyzing hyperspectral data. In such analysis, most of the work in the literature relies on the widely acknowledged linear mixing model to describe the observed pixels. Unfortunately,…
Line spectral estimation is a classical signal processing problem that aims to estimate the line spectra from their signal which is contaminated by deterministic or random noise. Despite a large body of research on this subject, the…
Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries,…
We investigate three-point statistics in weak lensing convergence, through the integrated bispectrum. This statistic involves measuring power spectra in patches, and is thus easy to measure, and avoids the complexity of estimating the very…
In close binary systems the atmosphere of one or both components can be significantly influenced by irradiation from the companion. Often the irradiated atmosphere is simulated with a single-temperature approximation for the entire…
We consider the problem of parameter estimation in a high-dimensional generalized linear model. Spectral methods obtained via the principal eigenvector of a suitable data-dependent matrix provide a simple yet surprisingly effective…
This survey provides an overview of optimal estimation of linear functionals which depend on the unknown values of a stationary stochastic sequence. Based on observations of the sequence without noise as well as observations of the sequence…
The move towards personalized treatment and digital twins for cancer therapy requires a complete understanding of the mathematical models upon which these optimized simulation-based strategies are formulated. This study investigates the…
Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This…
Higher-order spectra (or polyspectra), defined as the Fourier Transform of a stationary process' autocumulants, are useful in the analysis of nonlinear and non Gaussian processes. Polyspectral means are weighted averages over Fourier…
We investigate general aspects of molecular line formation under conditions which are typical of prestellar cores. Focusing on simple linear molecules, we study formation of their rotational lines by radiative transfer simulations. We…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
High-accuracy numerical simulations of merging neutron stars play an important role in testing and calibrating the waveform models used by gravitational wave observatories. Obtaining high-accuracy waveforms at a reasonable computational…