Physical Chemistry Chemical Physics, 11, 10757–10816. Density functional theory for transition metals and transition metal chemistry. Challenges for density functional theory. Perspective: Fifty years of density-functional theory in chemical physics. Journal of Physical Chemistry A, 101, 5383–5403.īecke, A. A quantum chemical view of density functional theory. New York: Oxford University Press.īaerends, E. Density functional theory of atoms and molecules. Time-dependent density functional theory (lecture notes in physics). A., Nogueira, F., Rubio, A., Burke, K., & Gross, E. A chemist’s guide to density functional theory (2nd ed.). A primer in density functional theory (lecture notes in physics). This process is experimental and the keywords may be updated as the learning algorithm improves.įiolhais, C., Nogueira, F., & Marques, M. These keywords were added by machine and not by the authors. An analysis of the performance and applicability of DFT focuses on a representative selection of chemical properties, including bond lengths, bond angles, vibrational frequencies, electron affinities and ionization potentials, atomization energies, heats of formation, energy barriers, bond energies, hydrogen bonding, weak interactions, spin states, and excited states. This chapter expands on the development and philosophy of DFT and aims to illustrate the essentials of DFT in a manner that is intuitively accessible.
The positioning of some V AB X values outside their expected cluster marks interesting interactions.Two aspects are quintessential if one seeks to successfully perform DFT calculations: a basic understanding of how the concepts and models underlying the various manifestations of DFT are built and an essential knowledge of what can be expected from DFT calculations and how to achieve the most appropriate results. Diagrams of exchange energies versus interatomic distance show the clustering of interactions, one cluster for each 1, n ( n = 1 to 6 where the atoms are separated by n − 1 bonds). A systematic study of three model systems of biological relevance, N-methylacetamide (NMA), the doubly capped tripeptide GlyGlyGly and an alloxan dimer, shows the stabilization effect of B3LYP on most of the interatomic exchange energies ( V AB X) compared to their Hartree–Fock values.
The recovery of the total molecular energy from the IQA components is emphasised, for the first time. Here, we investigate IQA's proper use in conjunction with an explicit implementation of the B3LYP functional. Together with the intra-atomic energy of an atom, these contributions are the basic components of the Interacting Quantum Atom (IQA) energy decomposition scheme. An interaction between two atoms, bonded or non-bonded, consists of interatomic contributions: electrostatic energy, exchange energy and electronic correlation energy.
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