Exchange and correlation functionals
Testing exchange correlation functionals at fractional electron numbers
... approximate functionals, results deviate from these ideal ...five exchange–correlation functionals, and also the Hartree–Fock method, on a set of high-symmetry atoms: He, Li, Be, Na, ...
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Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
... gradient-corrected exchange-correlation functionals of Becke, Lee, Yang, and Parr (BLYP), Becke and Perdew (BP), and Perdew, Burke, and Ernzerhof ...
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Evaluation of Exchange-Correlation Functionals for Calculating 1H and 13C NMR Chemical Shifts of a Series of Lactones and Lactams in Solution
... lactones and lactams were determined and analyzed. The theoretical NMR chemical shifts were calculated using density functional theory (DFT) and gauge independent atomic orbital (GIAO) approach in fourteen ...
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Exchange correlation functionals via local interpolation along the adiabatic connection
... strong correlation with symmetry breaking, some care must be taken when discussing size consis- ...exact exchange are not intensive quantities in the presence of near degeneracy, 67,68 which is the main ...
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Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water
... these functionals for the equilibrium water dimer and other water clusters in the gas ...other functionals, it predicts an increasing error in dimer interaction energy for the longest O-H d ...
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Current density functional theory using meta generalized gradient exchange correlation functionals
... CDFT functionals and many avenues are open for ...mGGA functionals 57,58 to obtain a better balance of errors between exchange, correlation and current contributions and the ...
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On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
... xc functionals have been used to investigate the effects of vdW on the structural, energetic, and vibrational properties of liq- uid ...xc functionals there are indeed improvements in certain calculated ...
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On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
... xc functionals have been used to investigate the effects of vdW on the structural, energetic, and vibrational properties of liq- uid ...xc functionals there are indeed improvements in certain calculated ...
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On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
... vdW functionals clearly highlights the importance of ac- counting for vdW in ...clusive functionals, capturing all of the experimentally characterized ice phases on the water phase diagram is clearly still ...
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Surface energies of simple metals from slabs: Comparison of exchange-correlation density functionals
... All surface energies are extracted from slab en- ergies with unrelaxed ionic planes (faces (111), (110), and (100) for fcc and bcc structures and (0001) face for hcp structures). The relaxation of the out- ermost layers ...
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The coupling constant averaged exchange–correlation energy density
... The exchange–correlation energy, central to density–functional theory (DFT), may be repre- sented in terms of the coupling-constant averaged (CCA) exchange–correlation energy ...separate ...
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Approximation of Exchange-Correlation Potentials for Orbital- Dependent Functionals
... Dear Sir or Madam, I am a University of Western Ontario graduate student completing my Master’s thesis entitled “Efficient construction of exchange-correlation potentials for orbital- dependent ...
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Dependence of Structural and Electronic Properties of Uranium Monochalcogenides on Exchange–Correlation Energy Functionals
... So far, to our knowledge, there is only one first-principles study of the lattice constants and the bulk moduli; 25) the calculations were carried out for US and UTe using a full-potential linear muffin-tin-orbital method, ...
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Functional Derivatives of Meta-Generalized Gradient Approximation (Meta-GGA) Type Exchange-Correlation Density Functionals
... Type Exchange-Correlation Density Functionals Abstract Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionalsdepend on the Kohn-Sham (KS) orbitals ...
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Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory
... the correlation potential for Ne, N 2 , F 2 , and CO. The correlation potentials are approximately an order of magnitude smaller than the corresponding exchange-correlation potentials ...
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CiteSeerX — Coulomb-attenuated exchange energy density functionals
... Coulomb, exchange and correlation energies all stem from the Coulomb operators in the Schro $ dinger equation, all three must be attenuated together in any balanced ...Coulomb, exchange and ...
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Construction and Analysis of Accurate Exchange-Correlation Potentials
... Does it matter in practice that the KS scheme is replaced with the GKS scheme when dealing with orbital-dependent functionals? The answer depends on the applica- tion. Total electronic energies computed by the KS ...
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Construction and Analysis of Accurate Exchange-Correlation Potentials
... Does it matter in practice that the KS scheme is replaced with the GKS scheme when dealing with orbital-dependent functionals? The answer depends on the applica- tion. Total electronic energies computed by the KS ...
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Integration of orbital-dependent exchange-correlation potentials
... energy functionals from orbital-dependent potentials by integration along orbital-scaling paths Unacceptably large errors of approximate DFT in calculations of band gaps of semiconduc- tors, excitation energies, ...
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The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn Sham Formalism and the Continuing Search for Correlation
... This reveals the fundamental purpose behind the development of density functional theory as an alternative to the Schrödinger equation, at least with regard to the ground states of interacting many-particle systems. The ...
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