GSA algorithm applied to electronic structure: Hartree-Fock-GSA method

2005 ◽  
Vol 103 (5) ◽  
pp. 493-499 ◽  
Author(s):  
M. D. de Andrade ◽  
K. C. Mundim ◽  
L. A. C. Malbouisson
Keyword(s):  
Electronic Structure ◽  
Hartree Fock

Ab Initio Study of Electronic Structure of RDX Molecular Crystal

1992 ◽  
Vol 296 ◽  
Author(s):  
Guang Gao ◽  
Ravindra Pandey ◽  
A. Barry Kunz
Keyword(s):  
Electronic Structure ◽  
Hot Spots ◽  
Molecular Crystal ◽  
Perfect Crystal ◽  
Local Region ◽  
Molecular Cluster ◽  
Ab Initio Study ◽  
Hartree Fock ◽  
Cyclotrimethylene Trinitramine ◽  
Defective Crystal

AbstractAn embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

1992 ◽  
Vol 341 (1661) ◽  
pp. 221-231 ◽  
Keyword(s):  
Electronic Structure ◽  
Alkali Halides ◽  
Oxide Materials ◽  
Theoretical Methods ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Quantum Cluster ◽  
Similarities And Differences

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.

Hartree-fock ab initio study of relaxation and electronic structure of lithium oxide slabs

1991 ◽  
Vol 52 (9) ◽  
pp. 1155-1164 ◽  
Author(s):  
Albert Lichanot ◽  
Michel Gelize ◽  
Christiane Larrieu ◽  
Cesare Pisani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Lithium Oxide ◽  
Ab Initio Study ◽  
Hartree Fock

scholarly journals RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods

2019 ◽  
Vol 151 (21) ◽  
pp. 214106 ◽  
Author(s):  
Benjamin Ramberger ◽  
Zoran Sukurma ◽  
Tobias Schäfer ◽  
Georg Kresse
Keyword(s):  
Electronic Structure ◽  
Natural Orbitals ◽  
Hartree Fock ◽  
Electronic Structure Methods
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