Related papers: A practical guide to using the AngCor package
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released…
fgivenx is a Python package for functional posterior plotting, currently used in astronomy, but will be of use to scientists performing any Bayesian analysis which has predictive posteriors that are functions. The source code for fgivenx is…
With the continuous increase in the computational power and resources of modern high-performance computing (HPC) systems, large-scale ensemble simulations have become widely used in various fields of science and engineering, and especially…
MathLink is Wolfram Research's protocol for communicating with the Mathematica Kernel and is used extensively in their own Notebook Frontends. The Mathematica Book insinuates that linking C programs with MathLink is straightforward but in…
With the advent of multi-core processors and their fast expansion, it is quite clear that {\em parallel computing} is now a genuine requirement in Computer Science and Engineering (and related) curriculum. In addition to the pervasiveness…
Writing complex computer programs to study scientific problems requires careful planning and an in-depth knowledge of programming languages and tools. In this chapter the importance of using the right tool for the right problem is…
In the particles produced in a nuclear collision undergo collective flow, the reaction plane can in principle be determined through a global event analysis. We show here that collective flow can be identified by evaluating the reaction…
The second order DWBA implementation of two-particle transfer direct reactions which includes simultaneous and successive transfer, properly corrected by non-orthogonality effects is tested with the help of controlled nuclear structure and…
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…
From the discovery of the neutrino to the precision neutrino oscillation measurements in KamLAND, nuclear reactors have proven to be an important source of antineutrinos. As their power and our knowledge of neutrino physics has increased,…
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 present qcor - a language extension to C++ and compiler implementation that enables heterogeneous quantum-classical programming, compilation, and execution in a single-source context. Our work provides a first-of-its-kind C++ compiler…
Volume II of two. This document could be of interest to anyone who wants to have a comprehensive inside information about the research in nuclear physics from its early beginnings to later years. It describes highlights of my research work…
pynucastro addresses two needs in the field of nuclear astrophysics: visual exploration of nuclear reaction rates or networks and automated code generation for integrating reaction network ODEs. pynucastro accomplishes this by interfacing…
We develop a scheme to exactly evaluate the correlation energy in the random-phase approximation, based on linear response theory. It is demonstrated that our formula is completely equivalent to a contour integral representation recently…
Context. Monte Carlo methods have enabled nuclear reaction rates from uncertain inputs to be presented in a statistically meaningful manner. However, these uncertainties are currently computed assuming no correlations between the physical…
In nuclear engineering studies, uncertainty and sensitivity analyses of simulation computer codes can be faced to the complexity of the input and/or the output variables. If these variables represent a transient or a spatial phenomenon, the…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
This paper contains details on the algorithms implemented in the TEMPO2 pulsar timing software package and describes how the software is used. Information is given on how to download and install the software, use the various interfaces,…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…