Molecular Slater Integrals for Electronic Energy Calculations

Abstract

The algorithms for computing molecular integrals with Slater functions implemented in the SMILES package for molecular calculations have been thoroughly analyzed regarding the accuracy and computational cost for high quantum numbers and in a wide range of screening factors. Alternative algorithms have been developed for those cases in which the old algorithms are not suitable for the range of exponents and quantum numbers considered. The new algorithms have been coded and their performance has been thoroughly tested.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Oct 15, 2010
Accession Number
ADA531785

Entities

People

  • Guillermo Ramirez
  • Ignacio Ema
  • Jaime Fernandez Rico
  • Rafael Lopez

Organizations

  • Autonomous University of Madrid

Tags

DTIC Thesaurus Topics

  • Accuracy
  • Algorithms
  • Angular Momentum
  • Bessel Functions
  • Chemical Compounds
  • Chemistry
  • Compilers
  • Computational Science
  • Computations
  • Computer Programs
  • Department Of Defense
  • Equations
  • Legendre Functions
  • Momentum
  • Quantum Chemistry
  • Quantum Numbers
  • Spherical Harmonics

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Computational Fluid Dynamics (CFD)
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Quantum Computing