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Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry.

Taewon D Kim1,2, M Richer1, Gabriela Sánchez-Díaz1

  • 1Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada.

Journal of Computational Chemistry
|November 28, 2022
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Summary
This summary is machine-generated.

Fanpy is a new Python library that simplifies developing and testing multideterminant wavefunctions for electronic structure theory. It enables rapid prototyping of new computational chemistry methods using a modular design.

Keywords:
FANCIPythonab initioelectronic structuremethod development

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Area of Science:

  • Computational chemistry
  • Electronic structure theory
  • Quantum chemistry

Background:

  • Developing and testing multideterminant wavefunctions is crucial for accurate electronic structure calculations.
  • Existing frameworks can be complex, hindering rapid prototyping of new methods.

Purpose of the Study:

  • Introduce Fanpy, a free and open-source Python library for developing and testing multideterminant wavefunctions.
  • Facilitate the rapid prototyping of new ab initio methods in electronic structure theory.
  • Provide a modular and accessible platform for computational chemists.

Main Methods:

  • Fanpy is based on the Flexible Ansatz for N-electron Configuration Interaction (FANCI) framework.
  • Multideterminant wavefunctions are represented by overlaps with Slater determinants of orthonormal spin-orbitals.
  • The library features a modular design for wavefunction models, Hamiltonians, and objective functions.

Main Results:

  • Fanpy allows users to implement new wavefunction ansätze by writing a function for overlap evaluation.
  • Its modularity enables easy mixing of methods and exploration of new ideas.
  • The library is written in Python with standard dependencies, ensuring cross-platform accessibility.

Conclusions:

  • Fanpy offers a user-friendly and efficient tool for advancing electronic structure theory.
  • Its design promotes innovation and accessibility in computational chemistry research.
  • The library adheres to modern software development principles for reliability and maintainability.