Related papers: Forte: A Suite of Advanced Multireference Quantum …
Non-uniform fast Fourier Transform (NUFFT) and inverse NUFFT (INUFFT) algorithms, based on the Fast Multipole Method (FMM) are developed and tested. Our algorithms are based on a novel factorization of the FFT kernel, and are implemented…
The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated electron systems. The…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics simulations by gluing together separate software packages. This paper summarizes the development efforts in preCICE of the past five years. During…
Summary : FT is a tool written in C++, which implements the Fourier analysis method to locate periodicities in aminoacid or DNA sequences. It is provided for free public use on a WWW server with a Java interface. Availability : The server…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
This tutorial introduces quantum computing with a focus on the applicability of formal methods in this relatively new domain. We describe quantum circuits and convey an understanding of their inherent combinatorial nature and the…
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
The Transformer model, renowned for its powerful attention mechanism, has achieved state-of-the-art performance in various artificial intelligence tasks but faces challenges such as high computational cost and memory usage. Researchers are…
Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and fallibility of quantum algorithm development. We present Qualtran, an…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
Nowadays, scientific databases have become the bread-and-butter of particle physicists. These databases must be maintained and checked repeatedly to insure the accuracy of their content. The COMPETE collaboration aims at motivating data…
The computational cost of concurrent multiscale finite element methods is dominated by the repeated solution of microscopic representative volume element (RVE) problems at macroscopic quadrature points. In this work, we introduce a…
QuaRT is a Python library for quantum simulation of radiative transfer in astrophysical and cosmological problems. It features a novel angular redistribution methodology for lattice Boltzmann methods which improves the isotropy of…
Fault Tree (FT) is a standard failure modeling technique that has been extensively used to predict reliability, availability and safety of many complex engineering systems. In order to facilitate the formal analysis of FT based analyses, a…
NCore is an open source architecture and software platform for creating flexible, collaborative digital libraries. NCore was developed by the National Science Digital Library (NSDL) project, and it serves as the central technical…
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…