TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
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DOI：
10.1063/5.0004635
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发表时间：
2020-05-14
影响因子：
4.4
通讯作者：
Yu, Jason M.
中科院分区：
文献类型：
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作者：
Balasubramani, Sree Ganesh;Chen, Guo P.;Yu, Jason M.
TURBOMOLE是一个多国合作的软件开发项目，旨在为分子，团簇，周期系统和解决方案的量子化学模拟提供高效，稳定的计算工具。TURBOMOLE软件套件针对广泛可用、价格低廉且资源高效的硬件（如多核工作站和小型计算机集群）进行了优化。TURBOMOLE专注于电子结构方法，具有出色的精度-成本比，如密度泛函理论，包括局部杂化和随机相位近似（RPA），GW-Bethe-Salpeter方法，二阶Moller-Plesset理论和显式相关耦合簇方法。TURBOMOLE是基于高斯基组，在过去的三十年里，它在许多快速和低尺度算法的发展中起到了关键作用，如直接积分法、快速多极子方法、恒等逼近分解、虚频积分、拉普拉斯变换和自然轨道对方法等。本文综述了TURBOMOLE最近增加的功能，包括激发态方法，RPA和绿色函数方法，相对论方法，高阶分子性质，溶剂化效应，和周期性系统。讨论了各种说明性应用沿着精度和定时数据。此外，对现有的用户接口以及其他软件进行了总结。讨论了TURBOMOLE当前的许可、分发和支持模型，并概述了TURBOMOLE的开发工作流程。突出强调了通信和外联、软件基础设施和资金等挑战。(c)2020年作者。所有文章内容，除非另有说明，是根据知识共享署名（CC BY）许可证（http：//creativecommons.org/licenses/by/4.0/）。
TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Moller-Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted. (c) 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).