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Related Experiment Videos

Higher-order response in O(N) by perturbed projection.

Valéry Weber1, Anders M N Niklasson, Matt Challacombe

  • 1Department of Chemistry, University of Fribourg, 1700 Fribourg, Switzerland. valery.weber@unifr.ch

The Journal of Chemical Physics
|August 13, 2005
PubMed
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This study extends perturbed projection methods for efficient computation of higher-order electric properties. Linear scaling and localized response densities are demonstrated for water clusters using Hartree-Fock theory.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • The coupled-perturbed self-consistent-field (CP-SCF) equations are crucial for calculating molecular response properties.
  • Efficient methods are needed to handle the computational cost of higher-order response property calculations.
  • Perturbed projection offers a path towards linear scaling solutions for CP-SCF.

Purpose of the Study:

  • To extend the perturbed projection method for calculating higher-order static response properties.
  • To develop and apply the method for self-consistent first and second electric hyperpolarizabilities.
  • To demonstrate linear scaling and locality in higher-order response densities.

Main Methods:

  • Extension of the perturbed projection method to higher-order static response properties.

Related Experiment Videos

  • Application within the Hartree-Fock (HF) level of theory.
  • Derivation of nonorthogonal, density-matrix analogs of Wigner's 2n+1 rule up to fourth order.

    • Main Results:

    • The perturbed projection method is successfully extended to higher-order static response properties.
    • The method is applied to compute self-consistent first and second electric hyperpolarizabilities.
    • Linear scaling and locality of higher-order response densities were demonstrated for water clusters under electric field perturbation.

    Conclusions:

    • The extended perturbed projection method provides an efficient approach for calculating higher-order electric properties.
    • The findings confirm the linear scaling and localized nature of response densities, crucial for large systems.
    • This work advances computational efficiency in quantum chemistry for static electric properties.