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OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations.

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OpenOrbitalOptimizer is a new C++ library for solving self-consistent field (SCF) equations iteratively. It offers advanced convergence accelerators for quantum chemistry, improving computational efficiency.

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Area of Science:

  • Computational Chemistry
  • Software Engineering

Background:

  • Modern software engineering emphasizes reusable open-source libraries for complex tasks.
  • Solving self-consistent field (SCF) equations is a fundamental challenge in computational chemistry.

Purpose of the Study:

  • To introduce OpenOrbitalOptimizer, a novel C++ library for the iterative solution of coupled SCF equations.
  • To provide a flexible tool for integrating advanced convergence accelerators into existing quantum chemistry programs.

Main Methods:

  • The library implements standard SCF algorithms: Pulay's direct inversion in the iterative subspace (DIIS), energy DIIS (EDIIS), augmented DIIS (ADIIS), and optimal damping algorithm (ODA).
  • OpenOrbitalOptimizer requires only functions for total energy and Fock matrix evaluation, and assumes Fock/orbital matrices can be stored in memory and diagonalized.

Main Results:

  • The library was exemplified with nuclear-electronic orbital (NEO) calculations of protonated water clusters.
  • A minimal-basis protonic guess was found effective.
  • The stepwise SCF algorithm demonstrated superior computational efficiency compared to the simultaneous SCF algorithm.

Conclusions:

  • OpenOrbitalOptimizer offers an accessible method to incorporate state-of-the-art convergence techniques into quantum chemistry software.
  • The library's design facilitates integration with legacy programs, streamlining computational workflows.
  • The study highlights the efficiency of the stepwise SCF algorithm for NEO calculations.