Psi4NumPy : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Document Type

Article

Abstract

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

Department(s)

Chemistry

Publication Title

Journal of Chemical Theory and Computation

Volume

14

Issue

7

First Page

3504

Last Page

3511

Publication Date

5-17-2018

DOI

10.1021/acs.jctc.8b00286

ISSN

15499618

E-ISSN

15499626

PubMed ID

29771539

Comments

The first ten authors and Bethel author, Rollin King, are listed in this record. See full list of authors in the Journal of Chemical Theory and Computation. 2018, 14, 7, 3504-3511. https://doi.org/10.1021/acs.jctc.8b00286

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