相关论文: PCMSolver: an Open-Source Library for Solvation Mo…
PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization, and analysis into a single Jupyter…
High-throughput synthesis of solution-processable structurally variable small-molecule semiconductors is both an opportunity and a challenge. A large number of diverse molecules provide a possibility for quick material discovery and machine…
Quantum computing is an emerging technology, promising a paradigm shift in computing, and allowing for speedups in many different problems. However, quantum devices are still in their early stages, most with only a small number qubits. This…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
In this paper, we present a new version of the $i$QIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo…
The study of geological systems requires the solution of complex geochemical relations. We present an implementation of a chemical solver which can handle various types of models, including surface chemistry. The implementation is done in…
This work introduces CLBlast, an open-source BLAS library providing optimized OpenCL routines to accelerate dense linear algebra for a wide variety of devices. It is targeted at machine learning and HPC applications and thus provides a fast…
Hybrid-VPIC is an extension of the open-source high-performance particle-in-cell (PIC) code VPIC incorporating hybrid kinetic ion/fluid electron solvers. This paper describes the models that are available in the code and gives an overview…
The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break…
Previously proposed quantum algorithms for solving linear systems of equations cannot be implemented in the near term due to the required circuit depth. Here, we propose a hybrid quantum-classical algorithm, called Variational Quantum…
Chemputation reframes synthesis as the programmable execution of reaction code on a universally re-configurable hardware graph. Here we prove that a chemputer equipped with a finite, but extensible, set of reagents, catalysts and process…
This document presents a quantum-inspired solver for 2D Euler equations, accepted at the final phase of the Airbus-BWM Group Quantum Computing Challenge (ABQCC) 2024. We tackle the case study of Quantum Solvers for Predictive Aeroacoustic…
To address the urgent need in the NISQ era for high-performance, scalable quantum compilers and to advance the integration of classical and quantum computing, we present QLLVM, an advanced Quantum-Classical co-compilation framework built on…
MFC is an open-source tool for solving multi-component, multi-phase, and bubbly compressible flows. It is capable of efficiently solving a wide range of flows, including droplet atomization, shock-bubble interaction, and gas bubble…
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library, herein referred to as OpenMMPol, is free and open-sourced…
A dedicated simulator, Poisson_CCD, has been constructed which models astronomical CCDs by solving Poisson's equation numerically and simulating charge transport within the CCD. The potentials and free carrier densities within the CCD are…
Quantum computing is advancing rapidly in hardware and algorithms, but broad accessibility demands a comprehensive, efficient, unified software stack. Such a stack must flexibly span diverse hardware and evolving algorithms, expose usable…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum…