PYSCF: the Python-based simulations of chemistry framework
文献类型：期刊论文
| 作者 | Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.; Booth, George H.; Guo, Sheng; Li, Zhendong; Liu, Junzi; McClain, James D.; Sayfutyarova, Elvira R.; Sharma, Sandeep |
| 刊名 | WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
 |
| 出版日期 | JAN-FEB 2018 |
| 卷号 | 8期号:1 |
| 英文摘要 | 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. (C) 2017 Wiley Periodicals, Inc. |
| WOS记录号 | WOS:000418158400007 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38884]  |
| 专题 | 化学研究所_其它 |
| 推荐引用方式 GB/T 7714 | Sun, Qiming,Berkelbach, Timothy C.,Blunt, Nick S.,et al. PYSCF: the Python-based simulations of chemistry framework[J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,JAN-,8(1). |
| APA | Sun, Qiming.,Berkelbach, Timothy C..,Blunt, Nick S..,Booth, George H..,Guo, Sheng.,...&Chan, Garnet Kin-Lic.(JAN-).PYSCF: the Python-based simulations of chemistry framework.WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,8(1). |
| MLA | Sun, Qiming,et al."PYSCF: the Python-based simulations of chemistry framework".WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 8.1(JAN-). |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。