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Several models for the simulation of photon elastic scattering are quantitatively evaluated with respect to a large collection of experimental data retrieved from the literature. They include models based on the form factor approximation,…
We demonstrate a widely applicable technique to absolutely calibrate the energy scale of x-ray spectra with experimentally well-known and accurately calculable transitions of highly charged ions, allowing us to measure the K-shell Rydberg…
The L-shell fluorescence yields and the Coster-Kronig factors of ruthenium (and the corresponding uncertainty) were determined for the first time experimentally by applying radiometrically calibrated instrumentation of the…
We use the relativistic Hartree-Fock method, many-body perturbation theory and configuration-interaction method to calculate the dependence of atomic transition frequencies on the fine structure constant, alpha. The results of these…
We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to…
The interpretation of new particle search results involves a confidence level calculation on either the discovery hypothesis or the background-only ("null") hypothesis. A typical approach uses toy Monte Carlo experiments to build an…
An elaborate least-squares variational technique is proposed for obtaining improved continuum wavefunctions of Auger electrons emitted from arbitrary systems the electronic structures of which are determined via one of the computer codes…
When a system undergoes a quantum phase transition, the ground-state wave-function shows a change of nature, which can be monitored using the fidelity concept. We introduce two Quantum Monte Carlo schemes that allow the computation of…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
The procedures of validating simulation of particle physics events at the LHC are summarized. Because of the strongly fluctuating particle content of LHC events and detector interactions, particle based Monte Carlo methods are an…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with several existing theoretical treatments. We find generally good…
Timing techniques offer powerful tools to study dynamical astrophysical phenomena. In the X-ray band, they offer the potential of probing accretion physics down to the event horizon. Recent work has used frequency and energy-dependent time…
The preferential sampling of locations chosen to observe a spatio-temporal process has been identified as a major problem across multiple fields. Predictions of the process can be severely biased when standard statistical methodologies are…
We compare four different methods of calculating uncertainty estimates in fitting parameterized models to RHESSI X-ray spectra, considering only statistical sources of error. Three of the four methods are based on estimating the scale-size…
We present a general method to determine the probability that stochastic Monte Carlo data, in particular those generated in a lattice QCD calculation, would have been obtained were that data drawn from the distribution predicted by a given…
Estimating probability of failure in aerospace systems is a critical requirement for flight certification and qualification. Failure probability estimation involves resolving tails of probability distribution, and Monte Carlo sampling…
Our focus is on the design and analysis of efficient Monte Carlo methods for computing tail probabilities for the suprema of Gaussian random fields, along with conditional expectations of functionals of the fields given the existence of…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…
We present the achievements of the last years of the experimental and theoretical groups working on hadronic cross section measurements at the low energy e+e- colliders in Beijing, Frascati, Ithaca, Novosibirsk, Stanford and Tsukuba and on…