New AB Initio Based Density Functional Methods for Molecules, Polymers, and Crystals

Abstract

My efforts in the Density Functional Theory (DFT) project of Dr. Bartlett's research group have been limited to the implementation of analytical energy gradients with respect to nuclear displacement in ACES2. The most immediate benefit of this work is analytical geometry optimizations and finite-difference vibrational frequencies with analytical gradients.

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Document Details

Document Type
Technical Report
Publication Date
May 31, 2000
Accession Number
ADA383087

Entities

People

  • Anthony Yau
  • Rodney J. Bartlett

Organizations

  • University of Florida

Tags

DTIC Thesaurus Topics

  • Atomic Orbitals
  • Compilers
  • Computer Programs
  • Computers
  • Density Functional Theory
  • Distributed Computing
  • Eigenvalues
  • Equations
  • Frequency
  • Geometry
  • Grids
  • Integrals
  • Molecules
  • Network Protocols
  • Operating Systems
  • Optimization
  • Quantum Mechanics

Readers

  • Fluid Dynamics.
  • Quantum Chemistry
  • Research Science/Academic Research