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P y SCF: the Python‐based simulations of chemistry framework
Author(s) -
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,
Wouters Sebastian,
Chan Garnet KinLic
Publication year - 2017
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1340
Subject(s) - python (programming language) , fortran , computational science , computer science , periodic boundary conditions , workflow , electronic structure , ab initio , software , quantum chemistry , programming language , theoretical computer science , computational chemistry , chemistry , boundary value problem , physics , crystallography , quantum mechanics , supramolecular chemistry , database , crystal structure
Python‐based simulations of chemistry framework (P y SCF) 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, P y SCF 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 P y SCF package. WIREs Comput Mol Sci 2018, 8:e1340. doi: 10.1002/wcms.1340 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry