Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials

Abstract

The accurate and balanced description of ground and electronically excited states is of central importance in elucidating the optical, catalytic, and energetic properties of molecules and materials. For small molecules whose electronic wave functions can be qualitatively described by a single-reference configuration, this problem is largely solved; the coupled-cluster (CC) and equation-of-motion CC hierarchies are powerful methods for obtaining ground- and excited-state wave functions, energies, and properties. However, when considering more complex molecules, transition states, or molecular configurations far from equilibrium, static or nondynamical correlation effects may become important, and standard single-reference approaches can no longer guarantee a reliable description of the electronic structure.

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Document Details

Document Type
Technical Report
Publication Date
Oct 25, 2018
Accession Number
AD1082755

Entities

People

  • Albert E Deprince

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Fluid Dynamics
  • Computer Programs
  • Density Functional Theory
  • Electronic Structure Theory
  • Electrons
  • First Principles Calculations
  • Molecular Physics
  • Perturbation Theory
  • Physical Chemistry
  • Potential Energy
  • Quantum Chemistry
  • Quantum Properties
  • Small Molecules

Fields of Study

  • Chemistry
  • Physics

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  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics