Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
BasisGen is a Python package for the automatic generation of bases of operators in effective field theories. It accepts any semisimple symmetry group and fields in any of its finite dimensional irreducible representations. It takes into…
MEG (Mu to Electron Gamma) is an experiment dedicated to search for the $\mu^+ \rightarrow e^+\gamma$ decay that is strongly suppressed in the Standard Model but predicted in several Super Symmetric extensions of it at an accessible rate.…
We review design and development decisions and their impact for the open source code Nmag from a software engineering in computational science point of view. We summarise lessons learned and recommendations for future computational science…
Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking…
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
We introduce bindings that enable the convenient, efficient, and reliable use of software modules of CGAL (Computational Geometry Algorithm Library), which are written in C++, from within code written in Python. There are different tools…
Many scientific discoveries are made through, or aided by, the use of simulation software. These sophisticated software applications are not built from the ground up, instead they rely on smaller parts for specific use cases, usually from…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
deal.II is a state-of-the-art finite element library focused on generality, dimension-independent programming, parallelism, and extensibility. Herein, we outline its primary design considerations and its sophisticated features such as…
The CERN LHC experiments have begun the LHC Computing Grid project in 2001. One of the project's aims is to develop common software infrastructure based on a development vision shared by the participating experiments. The SEAL project will…
We present BraWl, a Fortran package implementing a range of conventional and enhanced sampling algorithms for exploration of the phase space of the Bragg-Williams model, facilitating study of diffusional solid-solid transformations in…
Accurate bandgap prediction is crucial for semiconductor applications, yet machine learning models trained on computational data often struggle to generalize to experimental bandgap measurements. Challenges related to data fidelity, domain…
Exploiting the properties of quantum information to the benefit of machine learning models is perhaps the most active field of research in quantum computation. This interest has supported the development of a multitude of software…
We present a library for generic programming in OCaml, adapting some techniques borrowed from other functional languages. The library makes use of three recent additions to OCaml: generalised abstract datatypes are essential to reflect…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
We present the Generalized Borel Transform (GBT). This new approach allows one to obtain approximate solutions of Laplace/Mellin transform valid in both, perturbative and non perturbative regimes. We compare the results provided by the GBT…
Pioneered by Google's Pregel, many distributed systems have been developed for large-scale graph analytics. These systems expose the user-friendly "think like a vertex" programming interface to users, and exhibit good horizontal…
CalcHEP is a package for computation of Feynman diagrams and integration over multi-particle phase space. The main idea prescribed into CalcHEP is to make available passing on from Lagrangians to the final distributions effectively with a…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…