Theoretical Research in the Electron and Phonon Properties of Crystals.
Abstract
The ground state properties of the crystal can be computer simulated by the Hartree-Fock model. Some are good even when the local density approximation to the exchange term is used. These properties include total energy, the virial coefficient, the equilibrium lattice constants, bulk modulus, x-ray form factors and Compton profiles. In order to correct the Koopman values for the excitation, one had to develop theories and computer programs well beyond the Hartree-Fock model. This has been done, and now the computer simulation of the excitations are in near agreement with experiment. One is now ready to take the next step and start computer simulating the type of devices which are used in electronic systems.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 1975
- Accession Number
- ADA008736
Entities
People
- Thomas C. Collins
Organizations
- Air Force Research Laboratory