p † q : a tool for prototyping many-body methods for quantum chemistry
p † q : a tool for prototyping many-body methods for quantum chemistry
复制标题
p – q：量子化学多体方法原型设计工具
DOI：
10.1080/00268976.2021.1954709
复制
发表时间：
2021
影响因子：
1.7
通讯作者：
DePrince, A. Eugene
中科院分区：
文献类型：
--
作者：
Rubin, Nicholas C.;DePrince, A. Eugene
pqi 是一个 C++ 加速 Python 库，旨在为多体量子化学方法生成方程，并实现这些方程的概念验证实现以进行快速原型设计。该库的核心是一个简单的接口，用于定义第二量子化创建和湮灭算子的字符串，并使这些字符串相对于真实真空态或费米真空达到正常顺序。然后可以使用标准 Python 函数（例如 NumPy 的 einsum）来评估完全收缩字符串上的张量收缩。给定一电子和二电子积分，这些功能允许快速实施和评估各种多体量子化学方法。
pqis a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realise proof-of-concept implementations of these equations for rapid prototyping. Central to this library is a simple interface to define strings of second-quantised creation and annihilation operators and to bring these strings to normal order with respect to either the true vacuum state or the Fermi vacuum. Tensor contractions over fully-contracted strings can then be evaluated using standard Python functions (e.g.NumPy's einsum). Given one- and two-electron integrals, these features allow for the rapid implementation and assessment of a wide array of many-body quantum chemistry methods.