Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis

2009 ◽  
Vol 109 (6) ◽  
pp. 1237-1242 ◽  
Author(s):  
Petr Čársky
Keyword(s):  
Plane Wave ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Fitting ◽  
Derivatives Of ◽  
Coulomb Integrals

Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations

Open Physics ◽  
2011 ◽  
Vol 9 (1) ◽  
Author(s):  
Nawel Kanoun-Bouayed ◽  
Mohammed Kanoun ◽  
Souraya Goumri-Said
Keyword(s):  
Plane Wave ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Constants ◽  
Density Functional ◽  
Structural Parameters ◽  
Population Analysis ◽  
Mulliken Charge ◽  
Bonding Properties ◽  
Pseudo Potential

AbstractWe report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic bonds using Mulliken charge density population analysis and by calculating the electronic localized function. These results reveal the coexistence of covalent, ionic, and metallic bonding.

Ab initio calculations of the geometries and IR spectra of two derivatives of tetramethyleneethane

1988 ◽  
Vol 110 (22) ◽  
pp. 7575-7576 ◽  
Author(s):  
Yeong. Choi ◽  
Kenneth D. Jordan ◽  
Yi Hyon. Paik ◽  
Wonghil. Chang ◽  
Paul. Dowd
Keyword(s):  
Ir Spectra ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Derivatives Of
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