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LibppRPA: An open-source library for particle-particle random phase approximation.

Jincheng Yu1,2, Jiachen Li1,3, Chaoqun Zhang3

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

The Journal of Chemical Physics
|April 9, 2026
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Summary
This summary is machine-generated.

LibppRPA is a new open-source Python library for accurate electron correlation and excitation energy calculations using particle-particle random phase approximation (ppRPA). It enhances accessibility and flexibility for quantum chemistry research.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Electronic Structure Theory

Background:

  • Accurate calculation of electron correlation and excitation energies is a key challenge.
  • Particle-particle random phase approximation (ppRPA) shows promise for excited-state properties.
  • Existing ppRPA implementations are often restricted to in-house software, limiting accessibility.

Purpose of the Study:

  • Introduce LibppRPA, an open-source Python library for efficient and flexible ppRPA calculations.
  • Enable calculation of electronic excitation energies and ground state correlation energies with analytical gradients.
  • Facilitate integration with existing quantum chemistry packages.

Main Methods:

  • Developed a lightweight Python library, LibppRPA.
  • Implemented direct diagonalization and iterative Davidson algorithms for solving ppRPA equations.
  • Incorporated active-space approximations to balance accuracy and computational cost.

Main Results:

  • Demonstrated LibppRPA's performance through benchmark calculations.
  • Showcased reliability across various excitation types (singlet-triplet gaps, double, charge-transfer, valence/Rydberg excitations).
  • Validated the library's capability for diverse molecular systems.

Conclusions:

  • LibppRPA offers a robust and accessible platform for studying electronic excitations.
  • The library enables seamless integration with packages like PySCF.
  • LibppRPA opens avenues for future advancements in electronic structure theory.