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

Direct INDO/SCI method for excited state calculations.

Aimée Tomlinson1, David Yaron

  • 1Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213, USA.

Journal of Computational Chemistry
|September 10, 2003
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

Regular Nonsteroidal Anti-Inflammatory Drug Use Increases Stress Fracture Risk in the General Population: A Retrospective Case-Control Study.

Advances in orthopedics·2024
Same author

Modeled Pathways and Fluxes of PCB Dechlorination by Redox Potentials.

Environmental science & technology·2024
Same author

Design, Synthesis and Aromaticity of an Alternating Cyclo[4]Thiophene[4]Furan.

Chemistry (Weinheim an der Bergstrasse, Germany)·2023
Same author

Bacterial and fungal growth in sputum cultures from 165 COVID-19 pneumonia patients requiring intubation: evidence for antimicrobial resistance development and analysis of risk factors.

Annals of clinical microbiology and antimicrobials·2021
Same author

The future is now: our experience starting a remote clinical trial during the beginning of the COVID-19 pandemic.

Trials·2021
Same author

Testing the feasibility of operationalizing a prospective, randomized trial with remote cardiac safety EKG monitoring during a pandemic.

Journal of interventional cardiac electrophysiology : an international journal of arrhythmias and pacing·2021
Same journal

OpenCafeMol With 3SPN.2 DNA Model: GPU Acceleration for Long-Time Coarse-Grained Chromatin Simulations.

Journal of computational chemistry·2026
Same journal

Nuclear Quantum Effects on the Organic Bifurcation Reaction in Microsolvated Water Clusters: Ring-Polymer Molecular Dynamics Calculations Using an Explicit Solvation Model.

Journal of computational chemistry·2026
Same journal

Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With Furan.

Journal of computational chemistry·2026
Same journal

Reaction Enumeration Based on NBO-Informed Molecular Graphs.

Journal of computational chemistry·2026
Same journal

How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM Calculations.

Journal of computational chemistry·2026
Same journal

Quadruple Bonding of Alkaline Earth Atoms in AeCLi<sub>4</sub> (Ae = Be - Ba) Complexes.

Journal of computational chemistry·2026
See all related articles

This study introduces a more efficient direct configuration interaction (CI) method for calculating excited states in large organic molecules. This approach significantly reduces computational time and memory, making it ideal for complex systems like organic semiconductors.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Intermediate neglect of differential overlap (INDO) is a common semiempirical method for excited state calculations.
  • Singles-configuration interaction (SCI) is typically used with INDO for these calculations.
  • Direct methods offer efficiency gains in configuration interaction (CI) calculations.

Purpose of the Study:

  • To develop and evaluate a direct CI method tailored for INDO/SCI approximations in large organic systems.
  • To address the unique computational trade-offs introduced by INDO and SCI approximations.
  • To demonstrate the method's applicability to complex organic molecules.

Main Methods:

  • Implementation of a direct CI approach utilizing INDO approximations.

Related Experiment Videos

  • Leveraging electron-electron interactions in the atomic basis for computational savings.
  • Avoiding the evaluation of two-electron integrals in the molecular orbital basis to save memory.

    • Main Results:

    • Achieved significant computational time savings, scaling with the number of atomic orbitals (two to three orders of magnitude).
    • Maximized savings when calculating a few low-lying excited states with a full SCI basis.
    • Demonstrated substantial memory savings through the direct method.

    Conclusions:

    • The developed direct INDO/SCI method is highly efficient for excited state calculations on large organic systems.
    • This method offers substantial computational and memory advantages over traditional approaches.
    • The technique is validated by accurately calculating the absorption spectrum of a large poly(paraphenylenevinylene) oligomer.