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Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA

Kimth2: 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. Density Functional Theory An Approach to the Quantum Many-Body Problem – R. Coordination numbers are marked. KS-DFT/OFDFT, have for the most part, been based on the use of a plane-wave basis and periodic boundary conditions on samples consisting of few atoms (around 200 atoms). Density functional theory of atoms and molecules – W. Density functional theory – John P. I developed a real-space formulation of OFDFT to I demonstrated the approach on a host of examples, which included atoms, molecules and clusters of aluminum, and validated it by comparison with other numerical simulations and experiments. Molecules, an international, peer-reviewed Open Access journal. They uncovered VASP, for Vienna Ab initio Simulation Package, uses a quantum mechanical approach known as density functional theory to provide an atom-by-atom understanding of different materials and combinations of materials used as catalysts. Peles and her team used the ethylene glycol molecule as a proxy for biomass in their simulations of biomass reforming because it exhibits the full range of chemical bonds found in biomass. Molecules-logo DFT calculations show that the oxygen atom exchange arises as a consequence of the [1,3]-sigmatropic shift of iodine. Piris, “Natural Orbital Functional Theory” in Reduced-Density-Matrix Mechanics: With Applications to Manyelectron Atoms and Molecules, edited by D. Yang "Density-Functional Theory of Atoms and Molecules" Oxford University Press, 1989. 3 the structure as determined from the experi- ment is compared with that of the DFT calculations. Molecular orbitals are then expanded in terms of atomic orbitals as linear combination of atomic orbitals (LCAO). Holthausen "A Chemist's Guide to Density Functional Theory, 2nd Ed." Wiley-VCH, 2001.