The Chronus Quantum software package
The Chronus Quantum software package
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DOI：
10.1002/wcms.1436
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发表时间：
2019-05
期刊：
影响因子：
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通讯作者：
David B. Williams-Young;A. Petrone;Shichao Sun;Torin F. Stetina;Patrick J. Lestrange;Chad E. Hoyer;D. R. Nascimento;Lauren N Koulias;Andrew Wildman;Joseph M. Kasper;J. Goings;Feizhi Ding;A. DePrince;Edward F. Valeev;Xiaosong Li
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文献类型：
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作者：
David B. Williams-Young;A. Petrone;Shichao Sun;Torin F. Stetina;Patrick J. Lestrange;Chad E. Hoyer;D. R. Nascimento;Lauren N Koulias;Andrew Wildman;Joseph M. Kasper;J. Goings;Feizhi Ding;A. DePrince;Edward F. Valeev;Xiaosong Li
Chronus Quantum (ChronusQ) 软件包是一个开源（GNU 通用公共许可证 v2 下）软件基础设施，旨在解决从头开始电子结构理论中出现的挑战性问题。特别强调对电子波函数中时间依赖性和自旋的一致处理，以及在所述处理中包含相对论效应。此外，ChronusQ 通过使用包含规范的原子轨道，支持将均匀有限磁场作为外部扰动。 ChronusQ 是一种用现代 C++ 编写的并行电子结构代码，它利用消息传递实现和共享内存 (OpenMP) 并行性。除了检查代码库本身的当前状态之外，还将提供有关正在进行的开发和开发人员贡献的讨论。
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge‐including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided.