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Communication: Analytic gradients in the random-phase approximation.

Johannes Rekkedal1, Sonia Coriani, Maria Francesca Iozzi

  • 1Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

The Journal of Chemical Physics
|September 7, 2013
PubMed
Summary
This summary is machine-generated.

This study examines the random-phase-approximation (RPA) correlation energy and its connection to the algebraic Riccati equation. It highlights how stabilizing solutions ensure accurate, smooth potential energy surfaces for molecular calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • The random-phase-approximation (RPA) is a method for calculating electron correlation energy.
  • The continuous algebraic Riccati equation is mathematically related to RPA.
  • Ensuring stable solutions is crucial for obtaining physically meaningful results.

Purpose of the Study:

  • To investigate the relationship between RPA correlation energy and the continuous algebraic Riccati equation.
  • To emphasize the importance of stabilizing solutions in RPA calculations.
  • To present an implementation of analytic RPA molecular gradients.

Main Methods:

  • Examination of the relationship between RPA correlation energy and the continuous algebraic Riccati equation.
  • Development and application of a criterion to distinguish stabilizing from non-stabilizing solutions.
  • Implementation of analytic RPA molecular gradients using the Lagrangian technique.

Main Results:

  • A criterion is identified to ensure physical, smooth potential energy surfaces by selecting stabilizing solutions.
  • Analytic RPA molecular gradients were successfully implemented.
  • RPA calculations using Hartree-Fock reference orbitals showed accuracy comparable to second-order Møller-Plesset perturbation theory.

Conclusions:

  • The stabilizing solution criterion is vital for accurate RPA calculations.
  • Analytic gradients enhance the applicability of RPA for molecular systems.
  • RPA with Hartree-Fock reference orbitals offers a computationally efficient alternative with good accuracy.