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Salvador Sedano, Pedro
Mayer, IstvÃ¡n 

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one and twoatomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the threedimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (HartreeFock) exchange for the same KohnSham orbitals  
http://hdl.handle.net/2072/116591  
eng  
American Institute of Physics  
Tots els drets reservats  
Ã€toms
Funcional de densitat, Teoria del MolÃ¨cules Orbitals moleculars Atoms Density functionals Molecules Molecular orbitals 

One and twocenter physical space partitioning of the energy in the density functional theory  
info:eurepo/semantics/article  
Recercat 