PySCF: the Python‐based simulations of chemistry framework,Wiley Interdisciplinary Reviews: Computational Molecular Science

当前位置： X-MOL 学术 › WIREs Comput. Mol. Sci. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

PySCF: the Python‐based simulations of chemistry framework
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2017-09-28 , DOI: 10.1002/wcms.1340
Qiming Sun ₁ , Timothy C. Berkelbach ₂ , Nick S. Blunt _{3,

4} , George H. Booth ₅ , Sheng Guo _{1,

6} , Zhendong Li ₁ , Junzi Liu ₇ , James D. McClain _{1,

6} , Elvira R. Sayfutyarova _{1,

6} , Sandeep Sharma ₈ , Sebastian Wouters ₉ , Garnet Kin‐Lic Chan ₁

Affiliation

Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finite‐size systems, extended systems with periodic boundary conditions, low‐dimensional periodic systems, and custom Hamiltonians, using mean‐field and post‐mean‐field methods with standard Gaussian basis functions. To ensure ease of extensibility, PySCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran‐based quantum chemistry programs. In this paper, we document the capabilities and design philosophy of the current version of the PySCF package. WIREs Comput Mol Sci 2018, 8:e1340. doi: 10.1002/wcms.1340

中文翻译：

PySCF：基于Python的化学框架模拟

基于Python的化学框架仿真（P y SCF）是从头开始设计的通用电子结构平台，着重于简化代码，从而促进新方法的开发并实现灵活的计算工作流程。该软件包使用标准高斯基函数的均值和后均值方法，提供了广泛的工具来支持有限尺寸系统，具有周期边界条件的扩展系统，低维周期系统和自定义哈密顿量的仿真。为了确保易于扩展，P ySCF使用Python语言来实现其几乎所有功能，同时使用高度优化的C例程来实现计算关键路径。使用此组合的Python / C实现，该程序包的效率与现有的最佳C或基于Fortran的量子化学程序一样高效。在本文中，我们记录了当前版本的P y SCF软件包的功能和设计理念。电线计算科学2018，8：e1340。doi：10.1002 / wcms.1340

更新日期：2017-09-28

点击分享查看原文

点击收藏

阅读更多本刊最新论文