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Density Functional Theory Methods for Electrocatalysis
2013Electrocatalysis involves catalytic reactions occurring in electrochemical systems, where bond breaking and forming on the catalyst surface are coupled with electron and ion transfer. Electrocatalytic reactions occur in fuel cells, with examples such as hydrogen oxidation, methanol oxidation, and oxygen reduction as well as in electrolysis cells, with ...
Kuan-Yu Yeh, Michael J. Janik
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Density functional theory based generalized effective fragment potential method
The Journal of Chemical Physics, 2014We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange ...
Kiet A, Nguyen +2 more
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DENSITY FUNCTIONAL THEORY ON FLOATING SPHERICAL GAUSSIAN ORBITAL METHOD
International Journal of Modern Physics C, 2002This research is an introduction to density functional theory (DFT), which has been designed for Floating Spherical Gaussian Orbital (FSGO) method for the first time. Our principal objective is to apply a combination of energy functionals to the FSGO densities. The functionals used are separated into exchange and correlation parts.
Pakiari, A. H., Mohajeri, A.
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Combining Wave Function Methods with Density Functional Theory for Excited States
Chemical Reviews, 2018We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density functional based approaches are discussed, and modern attempts to combine these two methods are presented.
Soumen Ghosh +4 more
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Green's function method in covariant density functional theory
SCIENTIA SINICA Physica, Mechanica & Astronomica, 2015This article provides a brief review on the Green's function covariant density functional theory (GF-CDFT), and its appli-cation for the nuclear structure. By reviewing the research status of exotic nuclei and the problems of traditional theory in treating continuum, the Green's function method in nuclear physics is introduced.
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MnO+: a challenge for density functional theory methods
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002The 5Σ+ and 5Π states of MnO+ are studied using density functional theory (DFT) and the complete-active-space self-consistent-field (CASSCF)/multireference configuration interaction (MRCI) and CASSCF/average coupled pair functional (ACPF) levels of theory.
Charles W. Bauschlicher Jr. +1 more
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Density functional theory based effective fragment potential method
The Journal of Chemical Physics, 2003The effective fragment potential (EFP) method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree–Fock (HF) theory. Here, a density functional theory (DFT) based implementation of the EFP method is presented for water as a solvent.
Adamovic, Ivana +2 more
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Density Functional Theory, Methods, Techniques, and Applications
2007Important concepts of Density Functional Theory (DFT) and the different types of approximation for the exchange-correlation energy functional are presented. Applications illustrate the advantages of using DFT as a computational tool and point out some limitations as well.
S. Chrétien, D. R. Salahub
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Density functional theory and the von Weizsacker method
Journal of Physics C: Solid State Physics, 1971The response function of a uniform extended system of noninteracting fermions, and thus the energy of a weakly perturbed system of this kind, is computed exactly and in the von Weizsacker approximation; it is thus shown that (a) the original von Weizsacker coefficient leads to an upper bound to the energy which becomes asymptotically exact for short ...
W Jones, W H Young
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Semiempirical MO Methods, Deduced from Density Functional Theory
Physica Scripta, 1985An effort is made to introduce LCAO into density functional theory. The exchange-correlation energy expression given by Gunnarsson and Lundqvist gives then the correlation energy as a sum of pair-correlation energies to leading order. Following Sinanoglu these are added to the repulsion integrals, and the total energy expression of semiempirical ...
Einar Lindholm, Stig Lundqvist
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