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

Spectral differences in real-space electronic structure calculations.

D K Jordan1, D A Mazziotti

  • 1Department of Chemistry and the James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA.

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

Excited-State Spectra of Strongly Correlated Molecules from a Reduced-Density-Matrix Approach.

The journal of physical chemistry letters·2018
Same author

Variability in expression of common fragile sites: in search of a new criterion.

Human genetics·1990
Same author

Cytogenetic abnormalities in tumors of patients with von Hippel-Lindau disease.

Cancer genetics and cytogenetics·1989
Same author

Fragile site expression in families with von Hippel-Lindau disease.

Cancer genetics and cytogenetics·1989
Same author

Sister chromatid exchange analysis in nurses handling antineoplastic drugs.

Cancer investigation·1986
Same author

Familial pericentric inversion 19.

Journal of medical genetics·1980
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

Spectral difference methods enhance electronic structure calculations by improving computational efficiency. These methods achieve similar accuracy to traditional finite differences with reduced computational effort for silicon systems.

Area of Science:

  • Computational physics
  • Materials science
  • Quantum chemistry

Background:

  • Real-space grids offer computational efficiency in electronic structure calculations.
  • Finite difference (FD) methods are commonly used for kinetic energy evaluation.
  • Spectral difference (SD) methods have shown significant improvements over FD for vibrational problems.

Purpose of the Study:

  • To investigate the application and efficacy of spectral difference (SD) methods for electronic structure calculations.
  • To compare the performance of SD methods against traditional FD methods in real-space electronic structure computations.

Main Methods:

  • Implementation of spectral difference (SD) methods within existing electronic structure codes (PARSEC and HARES).
  • Utilizing real-space grids for the evaluation of the kinetic energy operator.

Related Experiment Videos

  • Testing the methods on silicon clusters and lattices.

    • Main Results:

    • Spectral difference (SD) methods were successfully implemented in PARSEC and HARES.
    • Applications to silicon systems demonstrated that SD methods achieve comparable accuracy to finite difference (FD) methods.
    • SD methods require less computational work than FD methods for equivalent accuracy.

    Conclusions:

    • Spectral difference (SD) methods represent a computationally efficient alternative to finite difference (FD) methods for real-space electronic structure calculations.
    • The findings suggest broader applicability of SD methods in computational materials science and quantum chemistry.
    • Further development and application of SD methods could lead to significant advances in simulating complex electronic systems.