Zobrazeno 1 - 10
of 90
pro vyhledávání: '"T. C. Collins"'
Autor:
T. C. Collins, D. F. Scofield
Publikováno v:
Molecular Physics. 116:1624-1634
A framework for describing the causal, topology changing, evolution of interacting biomolecules is developed. The quantum dynamical manifold equations (QDMEs) derived from this framework can be related to the causality restrictions implied by a finit
Publikováno v:
International Journal of Quantum Chemistry. 18:455-460
In this article we study excitations of the N-particle system by making use of a new formula for the dielectric function, called the generalized RPA (GRPA) formula, that goes beyond the RPA to include both exchange and correlation effects. In this GR
Publikováno v:
International Journal of Quantum Chemistry. 16:453-465
In this article we present a set of fully self-consistent studies of the energy bands' defect and/or impurity levels in CuCl. These studies are performed as a function of lattice constant and uniaxial compression along the (001) direction. The method
Publikováno v:
International Journal of Quantum Chemistry. 5:77-85
The electron density of states for the valence band of ZnSe has been calculated using a self-consistent orthogonalized plane wave (SCOPW) model. In this model the exchange term is approximated by Liberman's energy dependent operator which simulates t
Autor:
T. C. Collins, A. B. Kunz
Publikováno v:
International Journal of Quantum Chemistry. 8:437-445
An excitation Hamiltonian is formulated by adding an operator, OÂO, to the Fock operator whose eigenvalue differences represent excitations of electronic systems. O is an operator which projects onto the virtual space of the Fock operator and  is
Publikováno v:
International Journal of Quantum Chemistry. 9:529-533
Energy bands were calculated for ferroelectric sodium nitrite using a plane-wave Gaussian basis set and an X$alpha$ exchange. Wave functions were calculated at five symmetry k points, and the electron charge density was averaged over the five symmetr
Publikováno v:
International Journal of Quantum Chemistry. 5:451-458
The first self-consistent relativistic orthogonalized plane-wave calculation is presented. The electronic properties of ZnSe are presented as an example crystal. The Fourier transforms of the electronic charge density are compared to experiment value
Autor:
P. W. Deutsch, T. C. Collins
Publikováno v:
International Journal of Quantum Chemistry. 9:213-220
The OAO excitation operator previously developed to handle the electron-- hole interaction in optical excitations is refined. A perturbative treatment of relaxation is developed and it is found that relaxation about a core hole must be treated at lea
Publikováno v:
International Journal of Quantum Chemistry. 7:551-557
Using the theory of optical absorption by free Frohlich polarons, the excited states of the electronic polaron complex are computed. Both the free and bound complexes are discussed. A simple model of bound case is also presented. Optical absorption d
Publikováno v:
International Journal of Quantum Chemistry. 9:519-527
Three systems are considered which have large local field effects in their excited spectra. The first system is the absorption of soft x-ray radiation by the insulating crystal LiF, for which the lowest excitonic transition from the core state to the