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

A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions.

Arteum D Bochevarov1, C David Sherrill

  • 1School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA. arteum.bochevarov@cheistry.gatech.edu

The Journal of Chemical Physics
|August 12, 2004
PubMed
Summary

This study introduces Nostromo, a computer algorithm for simplifying complex quantum-chemical expressions using Goldstone diagrams. It efficiently handles operators and scalars, producing simplified analytical results for advanced models.

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

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO-CCSDTQ).

Journal of chemical theory and computation·2026
Same author

Defect-Engineered Graphene Nanoribbons for Enhanced DNA Sequencing: A Study of Structural Defects and Their Impact on Nucleobase Interaction and Quantum Transport.

The journal of physical chemistry. B·2025
Same author

Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components.

The Journal of chemical physics·2025
Same author

SparcleQC: Automated Input File Creation for QM/MM Studies of Protein:Ligand Complexes.

Journal of chemical information and modeling·2025
Same author

Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers.

The Journal of chemical physics·2025
Same author

pyVPT2: Interoperable software for anharmonic vibrational frequency calculations.

The Journal of chemical physics·2025

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Modern quantum-chemical models involve complex mathematical formulas.
  • Existing computational tools may lack specific functionalities for handling these expressions.

Purpose of the Study:

  • To present a general computer algorithm for contracting and simplifying second-quantized expressions.
  • To introduce the Nostromo program for handling and analyzing complex mathematical formulas in quantum chemistry.

Main Methods:

  • The Nostromo program utilizes a Goldstone-diagrammatic representation of algebraic expressions in Fock space.
  • It processes operators and scalars, representing each Goldstone diagram as a text string.
  • Nonzero terms are generated using diagrammatic techniques, avoiding direct use of Wick's theorem.

Related Experiment Videos

Main Results:

  • The algorithm can contract an arbitrary number of second-quantized expressions.
  • Nostromo simplifies the obtained analytical results efficiently.
  • Equivalent expressions are identified and factorized by analyzing the topological structure of diagrammatic expressions.

Conclusions:

  • Nostromo provides a novel approach to handling complex quantum-chemical calculations.
  • Its diagrammatic method offers an efficient way to simplify analytical results.
  • The program facilitates the analysis of intricate mathematical formulas in quantum chemistry.