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

Generator coordinate method in time-dependent density-functional theory: memory made simple.

E Orestes1, K Capelle, A B F da Silva

  • 1Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Caixa Postal 780, São Carlos, São Paulo 13560-970, Brazil.

The Journal of Chemical Physics
|October 2, 2007
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

Persistent dynamic magnetic state in artificial honeycomb spin ice.

Nature communications·2023
Same author

Approximate expression for the ground-state energy of the two- and three-dimensional Hubbard model at arbitrary filling obtained from dimensional scaling.

Journal of physics. Condensed matter : an Institute of Physics journal·2019
Same author

Spin-Orbit Twisted Spin Waves: Group Velocity Control.

Physical review letters·2016
Same author

Investigation of Self-Interaction Corrections for an Exactly Solvable Model System: Orbital Dependence and Electron Localization.

Journal of chemical theory and computation·2015
Same author

Dependence of Response Functions and Orbital Functionals on Occupation Numbers.

Journal of chemical theory and computation·2015
Same author

Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number.

Journal of chemical theory and computation·2015
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
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

The generator coordinate method offers a new way to improve quantum many-body problem calculations by adding memory effects to exchange-correlation potentials. This approach accurately models electron dynamics, capturing complex behaviors missed by standard methods.

Area of Science:

  • Quantum Many-Body Physics
  • Computational Chemistry
  • Theoretical Physics

Background:

  • The generator coordinate (GC) method is a variational technique for quantum many-body problems.
  • Existing approximations of exchange-correlation (XC) potentials in time-dependent density-functional theory (TDDFT) lack memory effects.
  • Accurate modeling of interacting quantum systems is computationally challenging.

Purpose of the Study:

  • To introduce a time-dependent extension of the GC method for TDDFT.
  • To develop a method for incorporating memory effects into adiabatic XC potentials.
  • To improve the accuracy of simulating quantum dynamics, particularly for systems with electron correlation.

Main Methods:

  • Developed a time-dependent extension of the generator coordinate method.

Related Experiment Videos

  • Applied the method to driven parametric oscillations of two interacting electrons in a harmonic potential.
  • Utilized a proper choice of time-dependent generator coordinates with the adiabatic local-density approximation.

    • Main Results:

    • The time-dependent GC method effectively incorporates memory effects into XC potentials.
    • The approach accurately reproduces exact linear and nonlinear two-electron dynamics.
    • The method captures double excitation features not reproducible by adiabatic TDDFT.

    Conclusions:

    • The time-dependent GC method is a conceptually and computationally simple tool for enhancing TDDFT.
    • This new approach offers a significant improvement over existing adiabatic approximations for quantum dynamics.
    • The method provides a pathway to more accurate simulations of complex quantum systems.