Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach
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چکیده
منابع مشابه
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In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...
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abstract reception environment has considerable effects on accepting a translation. as the expectations of a target culture and its values and needs change throughout history, its criteria for accepting a translation or rejecting it will change accordingly (gentzler, 2001). the expectations of iran, as the reception environment in the present study, have changed after the islamic revolution. i...
Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue.
Density functional theory and Bader's atoms-in-molecules theory share the same primary ingredient: the electron density, which is the fundamental physical observable in quantum chemistry. In this paper, we elaborate on the decomposition of the Kohn-Sham molecular energy in terms of Bader's partition, discussing how Pendás' Interacting Quantum Atoms framework could be adapted to a DFT context. B...
متن کاملLocal-scaling transformation version of density functional theory: Application to atoms and diatomic molecules
Applications of the local-scaling transformation version of density functional theory, LS-DFT, to atoms and diatomic molecules are presented. In the case of atoms, explicit kineticand exchange-energy functionals for firstand second-row atoms at the Hartree]Fock level are constructed. The emphasis given in LS-DFT to the symmetry problem, namely, to the inclusion of spin and angular momentum rest...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3426312