Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general…
Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…
We present assembly-theory, a Rust package for computing assembly indices of covalently bonded molecular structures. This is a key complexity measure of assembly theory, a recent theoretical framework quantifying selection across diverse…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Many scientific and practical areas have shown increasing interest in reaping the benefits of blockchain technology to empower software systems. However, the unique characteristics and requirements associated with Blockchain Based Software…
In this paper we describe the main featuress of the Bergm package for the open-source R software which provides a comprehensive framework for Bayesian analysis for exponential random graph models: tools for parameter estimation, model…
Quilc is an open-source, optimizing compiler for gate-based quantum programs written in Quil or QASM, two popular quantum programming languages. The compiler was designed with attention toward NISQ-era quantum computers, specifically…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
Mathematics has many useful properties for developing of complex software systems. One is that it can exactly describe a physical situation of the object or outcome of an action. Mathematics support abstraction and this is an excellent…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
This article explains how to apply the computer algebra package GAP (www.gap-system.org) in the computation of the problems in quantum physics, in which the application of Lie algebra is necessary. The article contains several exemplary…
Quantum computers have the potential to solve some important industrial and scientific problems with greater efficiency than classical computers. While most current realizations focus on two-level qubits, the underlying physics used in most…
Automatic and adaptive approximation, optimization, or integration of functions in a cone with guarantee of accuracy is a relatively new paradigm. Our purpose is to create an open-source MATLAB package, Guaranteed Automatic Integration…
A software package has been developed to bridge the R analysis model with the conceptual analysis environment typical of radiation physics experiments. The new package has been used in the context of a project for the validation of…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Background. In the realm of software engineering, there are widely accepted guidelines for reporting and creating laboratory packages. Unfortunately, the landscape differs considerably in the emerging field of quantum computing. To the best…
Combinatorial experiments involve synthesis of sample libraries with lateral composition gradients requiring spatially-resolved characterization of structure and properties. Due to maturation of combinatorial methods and their successful…