File Name: density functional theory of atoms and molecules .zip
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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. Besides, another bridge between these two theories is built through a general formalism able to generate new local descriptors from any second-order density gradient expansion. These approaches are then applied to two classes of intramolecular bonds: between two electronegative atoms and intramolecular hydrogen bonds, illustrating how fruitful a dialog between both theories can be. If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center. Go to our Instructions for using Copyright Clearance Center page for details. Authors contributing to RSC publications journal articles, books or book chapters do not need to formally request permission to reproduce material contained in this article provided that the correct acknowledgement is given with the reproduced material. If the material has been adapted instead of reproduced from the original RSC publication "Reproduced from" can be substituted with "Adapted from".
It is an attempt to introduce density-functional theory DFT in a language accessible for students entering the field or researchers from other fields. It is not meant to be a scholarly review of DFT, but rather an informal guide to its conceptual basis and some recent developments and advances. The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed in some detail. Approximate density functionals, selected aspects of applications of DFT, and a variety of extensions of standard DFT are also discussed, albeit in less detail. Throughout it is attempted to provide a balanced treatment of aspects that are relevant for chemistry and aspects relevant for physics, but with a strong bias towards conceptual foundations. The paper is intended to be read before or in parallel with one of the many excellent more technical reviews available in the literature.
A local density functional theory of the ground electronic states of atoms and molecules is generated from three assumptions: (i) The energy functional is local.
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Density-functional theory DFT is a computational quantum mechanical modelling method used in physics , chemistry and materials science to investigate the electronic structure or nuclear structure principally the ground state of many-body systems , in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals , i. In the case of DFT, these are functionals of the spatially dependent electron density.
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state of an atom or molecule, equal ~-the negative of the chemical potential of density functional theory. (2) Electrons tend to flow from a region of low.Reply
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This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules.Reply
Current studies in density functional theory and density matrix functional theory are reviewed, with special attention to the possible applications within chemistry.Reply
The energy E and the electron density rho are obtained and discussed in detail for atoms; their general properties are described for molecules.Reply