Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

Working equation of linear response time-dependent density functional theory : First-order polarization propagator approximation. / Pedersen, Jacob; Mikkelsen, Kurt V.

I: International Journal of Quantum Chemistry, Bind 122, Nr. 11, e26891, 2022.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Pedersen, J & Mikkelsen, KV 2022, 'Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation', International Journal of Quantum Chemistry, bind 122, nr. 11, e26891. https://doi.org/10.1002/qua.26891

APA

Pedersen, J., & Mikkelsen, K. V. (2022). Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation. International Journal of Quantum Chemistry, 122(11), [e26891]. https://doi.org/10.1002/qua.26891

Vancouver

Pedersen J, Mikkelsen KV. Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation. International Journal of Quantum Chemistry. 2022;122(11). e26891. https://doi.org/10.1002/qua.26891

Author

Pedersen, Jacob ; Mikkelsen, Kurt V. / Working equation of linear response time-dependent density functional theory : First-order polarization propagator approximation. I: International Journal of Quantum Chemistry. 2022 ; Bind 122, Nr. 11.

Bibtex

@article{afd57e5252ba4f94ad9bf71619b8305e,
title = "Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation",
abstract = "The derivation of the Casida equations in the framework of density functional theory utilizing response theory is presented. The presented method is termed first-order polarization propagator approximation. The electronic structure is given by a density functional representation. A detailed derivation of the method is provided along with the explicit expressions for the relevant integrals and matrix elements.",
keywords = "first-order polarization propagater approximation, linear response theory, LR-TD-DFT, state transfer operators, transition vectors",
author = "Jacob Pedersen and Mikkelsen, {Kurt V.}",
note = "Funding Information: The authors acknowledge the Danish Council for Independent Research, DFF‐0136‐00081B, for financial support. Publisher Copyright: {\textcopyright} 2022 Wiley Periodicals LLC.",
year = "2022",
doi = "10.1002/qua.26891",
language = "English",
volume = "122",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "JohnWiley & Sons, Inc.",
number = "11",

}

RIS

TY - JOUR

T1 - Working equation of linear response time-dependent density functional theory

T2 - First-order polarization propagator approximation

AU - Pedersen, Jacob

AU - Mikkelsen, Kurt V.

N1 - Funding Information: The authors acknowledge the Danish Council for Independent Research, DFF‐0136‐00081B, for financial support. Publisher Copyright: © 2022 Wiley Periodicals LLC.

PY - 2022

Y1 - 2022

N2 - The derivation of the Casida equations in the framework of density functional theory utilizing response theory is presented. The presented method is termed first-order polarization propagator approximation. The electronic structure is given by a density functional representation. A detailed derivation of the method is provided along with the explicit expressions for the relevant integrals and matrix elements.

AB - The derivation of the Casida equations in the framework of density functional theory utilizing response theory is presented. The presented method is termed first-order polarization propagator approximation. The electronic structure is given by a density functional representation. A detailed derivation of the method is provided along with the explicit expressions for the relevant integrals and matrix elements.

KW - first-order polarization propagater approximation

KW - linear response theory

KW - LR-TD-DFT

KW - state transfer operators

KW - transition vectors

U2 - 10.1002/qua.26891

DO - 10.1002/qua.26891

M3 - Journal article

AN - SCOPUS:85126210560

VL - 122

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 11

M1 - e26891

ER -

ID: 300918582