<tt>p</tt>†<tt>q</tt>: a tool for prototyping many-body methods for quantum chemistry

نویسندگان

چکیده

p$^\dagger$q is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and realize proof-of-concept implementations of these rapid prototyping. Central this simple interface define strings second-quantized creation annihilation operators bring normal order with respect either the true vacuum state or Fermi vacuum. Tensor contractions over fully-contracted can then be evaluated using standard functions ({\em e.g.}, \np's einsum). Given one- two-electron integrals features allow implementation assessment wide array methods.

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ژورنال

عنوان ژورنال: Molecular Physics

سال: 2021

ISSN: ['1362-3028', '0026-8976']

DOI: https://doi.org/10.1080/00268976.2021.1954709