Molecules and Their Interactions: The Development of New Theory and Its Implementation

Abstract

Accomplishments made during this reporting period include the further development of multi-reference Fock space coupled-cluster theory, with emphasis on its relationship to the equation-of-motion CC method for excited states. The importance of these studies is that each approach has some advantages and disadvantages. The hope is to combine them into one method with the best of both. In addition this period includes our introduction of the new nCC hierarchy which means it has to be exact for n electrons, but is computationally simpler than the corresponding traditional CCSD, CCSDT, CCSDTQ, etc. hierarchy. The seamless connection between correlated wavefunction theory and the effective, one-particle density functional theory which leads to ab initio density dft has been further developed. Also discussed is further work on the massively parallel ACES III program system.

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Document Details

Document Type
Technical Report
Publication Date
Dec 31, 2009
Accession Number
ADA547430

Entities

People

  • Rodney J. Bartlett

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Shifts
  • Chemistry
  • Classification
  • Computational Chemistry
  • Density Functional Theory
  • Electrons
  • Equations
  • Ground State
  • Hierarchies
  • Molecular Orbital Theory
  • Molecules
  • Particles
  • Perturbation Theory
  • Quantum Chemistry
  • Quantum Mechanics
  • Quantum Properties

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics
  • Space