NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Abstract
The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWCh...

Title of program: NWChem
Catalogue Id: AEGI_v1_0

Nature of problem
Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics.

Versions of this program held in the CPC repository in Mendeley Data
AEGI_v1_0; NWChem; 10.1016/j.cpc.2010.04.018

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
最新发布的NWChem（NWChem）是一款开源计算化学软件包，可支持化学与生物系统的大规模模拟，具备丰富的功能特性。该软件采用统一的计算框架，可通过多样的理论描述手段，为特定科学问题提供最优解决方案。其可扩展的并行实现与模块化软件设计，能够高效利用当前各类计算架构。本文概述了NWChem的相关内容。

程序名称：NWChem
目录标识：AEGI_v1_0

问题本质
针对化学与生物系统的大规模原子尺度模拟，需要高效且可靠的方法，以求解多电子哈密顿量的基态与激发态、分析势能面并开展动力学研究。

Mendeley数据平台CPC仓库中收录的本程序版本：AEGI_v1_0；NWChem；10.1016/j.cpc.2010.04.018

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）