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

Double excitations within time-dependent density functional theory linear response.

Neepa T Maitra1, Fan Zhang, Robert J Cave

  • 1Department of Physics and Astronomy, City University of New York and Hunter College, New York, New York 10021, USA. nmaitra@hunter.cuny.edu

The Journal of Chemical Physics
|July 23, 2004
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

Integrated and diffusion-based micro-injectors for open access cell assays.

Lab on a chip·2011
Same author

Elevated IL-6 receptor expression on CD4+ T cells contributes to the increased Th17 responses in patients with chronic hepatitis B.

Virology journal·2011
Same author

Neurochemical plasticity of nitric oxide synthase isoforms in neurogenic detrusor overactivity after spinal cord injury.

Neurochemical research·2011
Same author

[Clinical significance of 5-HT and DA levels in serum and cerebrospinal fluid of the patients with delayed encephalopathy after acute carbon monoxide poisoning].

Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases·2011
Same author

Reconstitution of lysosomal NAADP-TRP-ML1 signaling pathway and its function in TRP-ML1(-/-) cells.

American journal of physiology. Cell physiology·2011
Same author

[The association between HBV genotyping and clinical characteristics and expression of TH1/TH2 cytokines].

Zhonghua shi yan he lin chuang bing du xue za zhi = Zhonghua shiyan he linchuang bingduxue zazhi = Chinese journal of experimental and clinical virology·2011
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
See all related articles

Time-dependent density functional theory struggles with double excitations. This study derives an exact frequency-dependent kernel for mixed single-double excitations, improving theoretical models in quantum chemistry.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Time-dependent density functional theory (TD-DFT) within the adiabatic approximation primarily describes single electronic excitations.
  • Accurately capturing double excitations in TD-DFT remains a significant challenge due to the complex nature of the exchange-correlation kernel.

Purpose of the Study:

  • To derive the exact frequency-dependent exchange-correlation kernel for systems where double excitations mix with single excitations.
  • To develop a nonempirical approximation for the general case of double excitations in TD-DFT.

Main Methods:

  • Derivation of the exact exchange-correlation kernel in the limit of weak electron-electron interaction for mixed single-double excitations.
  • Construction of a nonempirical approximation based on the derived exact kernel.

Related Experiment Videos

  • Illustration of the approximation using a simplified model system.

    • Main Results:

    • The exact frequency-dependent kernel is derived for specific conditions of mixed single-double excitations.
    • A practical, nonempirical approximation for the exchange-correlation kernel is proposed.
    • The performance of the approximation is demonstrated on a model system.

    Conclusions:

    • The developed approximation offers a pathway to improve the description of double excitations in TD-DFT.
    • This work provides a theoretical foundation for more accurate excited-state calculations.
    • Further applications and refinements of the approximation are warranted for broader chemical systems.