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Simulations are valuable tools for empirically evaluating the properties of statistical methods and are primarily employed in methodological research to draw general conclusions about methods. In addition, they can often be useful to…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
Thermodynamics of trajectories promises to make possible the thorough analysis of the dynamical properties of an open quantum system, a sought-after goal in modern physics. Unfortunately, calculation of the relevant quantities presents…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We suggest a small set of fission observables to be used as test cases for validation of theoretical calculations. The purpose is to provide common data to facilitate the comparison of different fission theories and models. The proposed…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
The light curve of an exoplanetary transit can be used to estimate the planetary radius and other parameters of interest. Because accurate parameter estimation is a non-analytic and computationally intensive problem, it is often useful to…
The aim of a probabilistic output analysis is to derive a probability distribution of possible output values for a program from a probability distribution of its input. We present a method for performing static output analysis, based on…
The light curve of an exoplanetary transit can be used to estimate the planetary radius and other parameters of interest. Because accurate parameter estimation is a non-analytic and computationally intensive problem, it is often useful to…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
Transition amplitudes and transition probabilities are relevant to many areas of physics simulation, including the calculation of response properties and correlation functions. These quantities can also be related to solving linear systems…
This paper summarises the results obtained by the author and his collaborators in a program logic approach to the verification of quantum programs, including quantum Hoare logic, invariant generation and termination analysis for quantum…
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…
Exoplanets, and in particular hot ones such as hot Jupiters, require a very significant quantities of molecular spectroscopic data to model radiative transport in their atmospheres or to interpret their spectra. This data is commonly…
Accurate calculation of switching events is important for electromagnetic transient simulation to obtain reliable results. The common presumption of continuous differential state variables could prevent the accurate calculation, thus…
In this manuscript, we will introduce a recently developed program GPView, which can be used for wave function analysis and visualization. The wave function analysis module can calculate and generate 3D cubes for various types of molecular…
Probabilistic programming is a growing area that strives to make statistical analysis more accessible, by separating probabilistic modelling from probabilistic inference. In practice this decoupling is difficult. No single inference…
We present a method for obtaining evolution operators for linear quantum trajectories. We apply this to a number of physical examples of varying mathematical complexity, in which the quantum trajectories describe the continuous projection…
The Transit Timing Variation (TTV) method relies on monitoring changes in timing of transits of known exoplanets. Non-transiting planets in the system can be inferred from TTVs by their gravitational interaction with the transiting planet.…
This report summarizes laboratory measurements of atomic wavelengths, energy levels, hyperfine and isotope structure, energy level lifetimes, and oscillator strengths. Theoretical calculations of lifetimes and oscillator strengths are also…