How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules

2009 ◽  
pp. NA-NA ◽  
Author(s):  
Chérif F. Matta
Keyword(s):  
Electronic Structure ◽  
Method Comparison ◽  
Biologically Relevant ◽  
Hartree Fock ◽  
Atomic Properties

Direct-space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals

2002 ◽  
Vol 80 (3) ◽  
pp. 235-244 ◽  
Author(s):  
Fausto Cargnoni ◽  
Marco Scavini
Keyword(s):  
Electronic Structure ◽  
Specific Cell ◽  
Electron Localization ◽  
Superconducting Transition ◽  
Complementary Information ◽  
Superconducting Cuprates ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Atomic Properties ◽  
Pseudopotential Calculations

The electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals is investigated by means of fully periodic-restricted Hartree–Fock LCAO (linear combination of atomic orbitals) pseudopotential calculations. To give a detailed description of the bonding and atomic properties of the materials studied we selected the quantum theory of atoms in molecules approach, and complementary information is obtained from the analysis of the electron localization function in specific cell regions. The main features of the YBa2Cu3O6 and YBa2Cu3O7 crystals' electron densities are detailed and compared with available experimental data. Since the superconducting transition requires oxidation of the YBa2Cu3O6 crystal, we focused on the electronic rearrangements related to the inclusion of oxygen. Cu–O planes, probably responsible for the superconducting transition, exhibit peculiar electronic properties.Key words: superconducting cuprates, electron density, ab initio calculations.

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.

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

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
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