Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
The field of molecular programming allows for the programming of the structure and behavior of matter at the molecular level, even to the point of encoding arbitrary computation. However, current approaches tend to be wasteful in terms of…
This paper advocates for an intertwined design of the dense linear algebra software stack that breaks down the strict barriers between the high-level, blocked algorithms in LAPACK (Linear Algebra PACKage) and the low-level,…
We report on the Gaussian file search system designed as part of the ChemXSeer digital library. Gaussian files are produced by the Gaussian software [4], a software package used for calculating molecular electronic structure and properties.…
We introduce the Macaulay2 package GradedLieAlgebras for doing computations in graded Lie algebras presented by generators and relations.
The paper presents AMGCL -- an opensource C++ library implementing the algebraic multigrid method (AMG) for solution of large sparse linear systems of equations, usually arising from discretization of partial differential equations on an…
We introduce ABEL, the Adaptable Beginning-to-End Linac simulation framework developed for agile design studies of plasma-based accelerators and colliders. ABEL's modular architecture allows users to simulate particle acceleration across…
This paper introduces the software TiGL: TiGL is an open source high-fidelity geometry modeler that is used in the conceptual and preliminary aircraft and helicopter design phase. It creates full three-dimensional models of aircraft from…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
The article presents some aspects on the use of computer in teaching general relativity for undergraduate students with some experience in computer manipulation. The article presents some simple algebraic programming (in REDUCE+EXCALC…
We describe QGLAB, a new MATLAB package for analyzing partial differential equations on quantum graphs. The software is built on the existing, object-oriented MATLAB directed-graph class, inheriting its structure and adding additional…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
BHAM is a freely avaible R pakcage that implments Bayesian hierarchical additive models for high-dimensional clinical and genomic data. The package includes functions that generalized additive model, and Cox additive model with the…
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portable collection of high-performance…
A brief characteristic of the specialized computer algebra system GRG_EC intended for symbolic computations in the field of general relativity is given.
The problem of accurately measuring the similarity between graphs is at the core of many applications in a variety of disciplines. Graph kernels have recently emerged as a promising approach to this problem. There are now many kernels, each…
We describe the computer algebra software package SpectralSequences for the computer algebra system Macaulay2. This package implements many data types, objects and algorithms which pertain to, among other things, filtered complexes,…
High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…