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Self-Consistent Auxiliary Density Perturbation Theory.

Francisco A Delesma1,2, Rogelio I Delgado-Venegas3, Dennis R Salahub3

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Summary
This summary is machine-generated.

This study introduces a new computational method, self-consistent auxiliary density perturbation theory (SC-ADPT), for calculating molecular polarizabilities. SC-ADPT offers an efficient, accurate approach for hybrid functionals, improving predictions for materials like oligothiophenes.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical physics

Background:

  • Density perturbation theory (DPT) is a powerful tool for calculating molecular properties.
  • Existing methods struggle with hybrid functionals and computationally expensive electron repulsion integrals (ERIs).
  • Accurate calculation of molecular polarizabilities is crucial for understanding material properties.

Purpose of the Study:

  • To extend auxiliary density perturbation theory (ADPT) to hybrid functionals.
  • To develop a computationally efficient implementation of perturbation theory free of four-center ERIs.
  • To validate the accuracy of the new self-consistent ADPT (SC-ADPT) method for molecular polarizabilities.

Main Methods:

  • Derivation of working equations for ADPT with hybrid functionals using variational fitting of the Fock potential.
  • Iterative solution of response equations using an adapted Eirola-Nevanlinna algorithm.
  • Implementation of a memory and CPU time efficient perturbation theory avoiding four-center ERIs.

Main Results:

  • SC-ADPT demonstrates quantitative agreement with coupled perturbed Hartree-Fock and Kohn-Sham methods for static and dynamic polarizabilities.
  • SC-ADPT hybrid functional polarizabilities show semiquantitative agreement with coupled cluster reference calculations.
  • Hybrid functionals within SC-ADPT successfully address excitation pole misplacement issues seen in other approximations.

Conclusions:

  • The developed SC-ADPT method provides an efficient and accurate approach for calculating molecular polarizabilities with hybrid functionals.
  • SC-ADPT overcomes limitations of previous methods, particularly for systems like oligothiophenes.
  • Range-separated hybrid functionals in SC-ADPT achieve good agreement with experimental dynamic polarizabilities.