Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Quadratic response functions in a second-order polarization propagator framework.

Jeppe Olsen1, Poul Jørgensen, Trygve Helgaker

  • 1Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, DK-8000 Arhus C, Denmark.

The Journal of Physical Chemistry. A
|December 16, 2005
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Autobiography of Trygve Helgaker.

The journal of physical chemistry. A·2025
Same author

Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function.

The Journal of chemical physics·2025
Same author

Classical Reaction Barriers in DFT: An Adiabatic-Connection Perspective.

Journal of chemical theory and computation·2024
Same author

Cluster Perturbation Theory for Core Excited States and Core Ionization Potentials Using Core-Valence Separation.

The journal of physical chemistry. A·2024
Same author

Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase.

The Journal of chemical physics·2024
Same author

Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order.

The Journal of chemical physics·2024

This study derives quadratic response functions using the second-order polarization propagator approximation (SOPPA). This advancement enables accurate calculations of molecular properties like hyperpolarizabilities and excited-state characteristics.

Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Theoretical Molecular Physics

Background:

  • Accurate calculation of molecular properties is crucial for understanding chemical phenomena.
  • Previous methods for calculating higher-order response functions were limited in scope and applicability.
  • The superoperator formalism, while useful, presented challenges in extending to quadratic and higher-order response functions.

Purpose of the Study:

  • To derive linear and quadratic response functions for an exact state.
  • To extend the second-order polarization propagator approximation (SOPPA) to quadratic response calculations.
  • To enable the computation of various molecular properties using the refined SOPPA model.

Main Methods:

  • Derivation of linear and quadratic response functions based on exponential parametrization of time evolution.

Related Experiment Videos

  • Truncation of the linear response function to ensure correct pole structure to second order in Møller-Plesset perturbation theory.
  • Development of a new approach for quadratic response function derivation, overcoming limitations of the superoperator formalism.

    • Main Results:

    • Successful derivation of linear and quadratic response functions within the SOPPA framework.
    • The derived SOPPA method correctly reproduces the pole structure to second order.
    • The new derivation facilitates the calculation of molecular properties beyond linear response.

    Conclusions:

    • The developed method provides a robust framework for calculating molecular properties using SOPPA.
    • This work significantly advances the applicability of SOPPA to higher-order response properties.
    • The methodology allows for accurate computation of hyperpolarizabilities, two-photon cross sections, and excited-state properties.