Exchange and correlation potential
Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors
... All calculations are done self-consistently (utiliz- ing Anderson mixing 22 of charge densities) and non- relativistically for given experimental geometry until the “averaged relative error” to the previous iteration ...
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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 and GKS ...
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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 and GKS ...
164
Extended Koopmans’ Approximation for CASDFT Exchange Correlation Functional
... exact exchange (CASDFT) was ...of exchange-correlation ...of correlation energy the de- pendence from on-top pair density P 2 ( r ) as a new variable was ...
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Approximation of Exchange-Correlation Potentials for Orbital- Dependent Functionals
... exact- exchange optimized effective potential (OEP) we devised the Kohn–Sham exchange- correlation potential corresponding to a Hartree–Fock electron ...This potential is almost ...
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Exact exchange-correlation kernels for optical spectra of model systems
... exact exchange-correlation kernels f xc (x, x ′ , ω) of time-dependent density functional ...underlying exchange-correlation potential is of crucial ...
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Dependence of Structural and Electronic Properties of Uranium Monochalcogenides on Exchange–Correlation Energy Functionals
... LSDA exchange part of each ...the exchange-correlation potentials derived from the corresponding exchange-correlation energy functionals; the atomic orbitals were generated in advance ...
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Integration of orbital-dependent exchange-correlation potentials
... In Table 3.3, the magnitudes of net forces and their components were calculated from the RKS potential using different basis sets and integration grids. The integration grid needs to be specified (by using keyword ...
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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
... the potential as a unique functional of the density carries its own brand of ...the potential based exclusively on knowledge of the density and nothing ...external potential must be studied strictly ...
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The coupling constant averaged exchange–correlation energy density
... orbital-dependent exchange–correlation functionals are developed and the corresponding KS equa- tions solved by the optimized effective potential (OEP) method [11, 12], inversion techniques that ...
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Testing exchange correlation functionals at fractional electron numbers
... chemical potential and Fukui function should be constant within the region between ...five exchange–correlation functionals, and also the Hartree–Fock method, on a set of high-symmetry atoms: He, Li, ...
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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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The effect of the exchange-correlation functional on H-2 dissociation on Ru(0001)
... overall correlation is found between the lowest barrier height and energetic corru- gation of the ...Perdew86 correlation, while func- tionals using vdW-DF or vdW-DF2 correlation show an ...
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Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
... Relativistic all-electron wavefunctions are used as the ref- erence for the fit of the pseudo wavefunctions and hence all orbitals with an angular momentum quantum number l > 0 split up into a spin-up and a spin-down ...
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Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water
... ionic potential with a weaker ...deep potential would need to be described by many plane-wave basis ...pseudo potential and wave function becomes the same with the corresponding all-electron ones ...
152
Oxygen exchange and ice melt measured at the ice-water interface by eddy correlation
... Fig. 8. (A) shows the averaged heat fluxes for periods with well-developed turbulence under the ice-water interface. The maximum potential ice melt rate derived from the heat flux is shown in (B) and the maximum O ...
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Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... the exchange correlation energy from ...XC potential, the results will depend on which XC functional is used as the initial approximation, and we will use this a measure of uncertainty for the G 0 W ...
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Foreign exchange option and returns based correlation forecasts: evaluation and two applications
... a potential factor affecting G3 exchange rate ...foreign exchange market intervention supposed to affect exchange rates and their cross-rates? According to the standard monetary or portfolio ...
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Correlation Based Clustering of the Amman Stock Exchange
... In the correlation-based clustering, I suggest that a finer level classification can be obtained when stocks abnormal concentration in their groups falls. Abnormal concentration is measured as the difference ...
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Foreign Exchange Derivative Pricing with Stochastic Correlation
... serial correlation, which implied that there was no direct de- pendency which could be exploited to predict tomorrows’ returns based on today or pre- vious ...stochastic correlation performs better than ...
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