Related papers: mudirac: a Dirac equation solver for elemental ana…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
To perform uncertainty, sensitivity or optimization analysis on scalar variables calculated by a cpu time expensive computer code, a widely accepted methodology consists in first identifying the most influential uncertain inputs (by…
In the present article we present exact solutions of the Dirac equation for electric neutral particles with anomalous electric and magnetic moments. Using the algebraic method of separation of variables, the Dirac equation is separated in…
Using the China unitary principle to test the Dirac theoryfor the hydrogen atomic spectrum shows that the standard Dirac function withthe Dirac energy levels is only one the formal solutions of theDirac-Coulomb equation, which conceals some…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
The Mantid framework is a software solution developed for the analysis and visualization of neutron scattering and muon spin measurements. The framework is jointly developed by software engineers and scientists at the ISIS Neutron and Muon…
The RFQ design tool DEMIRCI aims to provide fast and accurate simulation of a light ion accelerating cavity and of the ion beam in it. It is a modern tool with a graphical user interface leading to a "point and click" method to help the…
Spectral line observations are an indispensable tool to remotely probe the physical and chemical conditions throughout the universe. Modelling their behaviour is a computational challenge that requires dedicated software. In this paper, we…
We present MuMax, a general-purpose micromagnetic simulation tool running on Graphical Processing Units (GPUs). MuMax is designed for high performance computations and specifically targets large simulations. In that case speedups of over a…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Atmospheric muons are one of the main backgrounds for current Water- and Ice-Cherenkov neutrino telescopes designed to detect astrophysical neutrinos. The inclusive fluxes of atmospheric muons and neutrinos from hadronic interactions of…
I describe DESPOTIC, a code to Derive the Energetics and SPectra of Optically Thick Interstellar Clouds. DESPOTIC represents such clouds using a one-zone model, and can calculate line luminosities, line cooling rates, and in restricted…
The Dirac-Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-billion convergence of the energy to provide a starting…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
The Yau-Yau nonlinear filter has increasingly emerged as a powerful tool to study stochastic complex systems. To leverage it to a wider spectrum of application scenarios, we pack the Yau-Yau filtering ALgorithms (YauYauAL) into a package of…
Merlin++ is a C++ charged-particle tracking library developed for the simulation and analysis of complex beam dynamics within high energy particle accelerators. Accurate simulation and analysis of particle dynamics is an essential part of…
This paper presents new analytic solutions to the Dirac equation employing a recently introduced method that is based on the formulation of spinorial fields and their driving electromagnetic fields in terms of geometric algebras. A first…
Many physical, biological or chemical systems are modeled by ordinary differential equations (ODEs) and finding their solution is an every-day-task for many scientists. Here, we introduce a new C++ library dedicated to find numerical…
Summary: MALDIquant is an R package providing a complete and modular analysis pipeline for quantitative analysis of mass spectrometry data. MALDIquant is specifically designed with application in clinical diagnostics in mind and implements…
MuSim is a new user-friendly program designed to interface to many different particle simulation codes, regardless of their data formats or geometry descriptions. It presents the user with a compelling graphical user interface that includes…