The Exchange-Correlation Functional
Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... an exchange- correlation energy ...the functional are not point estimates, but random variables, so that the resulting exchange-correlation functional is also a random variable, ...
30
Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional
... density functional theory (DFT) has been used in this study to calculate the structural, electronic and thermoelectric properties of XCuOTe (X=Bi, Ce, ...parameterized exchange correlation ...
6
The effect of basis set and exchange correlation functional on time dependent density functional theory calculations within the Tamm Dancoff approximation of the X ray emission spectroscopy of transition metal complexes
... found there to be only small differences between the intensities of the bands, although in the B3LYP spectra the bands were spread out more with a greater separation between the high and low energy features. 8 This is ...
23
Extended Koopmans’ Approximation for CASDFT Exchange Correlation Functional
... density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans’ approximation is ...ty functional theory based on a ...
5
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 ...
18
Current density functional theory using meta generalized gradient exchange correlation functionals
... the exchange–correlation functional must be modified to include current ...density functional, it can also be shown that the exchange–correlation component must be independently ...
38
Construction and Analysis of Accurate Exchange-Correlation Potentials
... their functional derivatives with respect to the electron ...the functional derivative of a given orbital-dependent exchange-correlation ...
164
Construction and Analysis of Accurate Exchange-Correlation Potentials
... their functional derivatives with respect to the electron ...the functional derivative of a given orbital-dependent exchange-correlation ...
164
Vorticity expansion approximation of the exchange-correlation energy functional in current density functional theory
... the exchange and correlation energy functionals of the current density functional theory ...of exchange and correlation energy ...the exchange and correlation energies of ...
8
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
... The functional Bx88/Bc95 performs considerably better in conjunction with ...exact exchange in the present work ~28%! is greater than in Part III ...
7
Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water
... A general perception is that if a functional produces HBs that are too weak within water clusters, very likely it will predict understructured and too diffusive liquid wa- ter. However, certain popular functionals ...
152
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
... density functional theory as an alternative to the Schrödinger equation, at least with regard to the ground states of interacting many-particle ...unique functional of the density carries its own brand of ...
27
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 through ...
14
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
... the exchange energy (E x ) [cf. Eq. (5)], (b) the total correlation energy (E c ), and (c) the correlation energy beyond GGA-PBE correlation (E c ...each functional. ...
12
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
... the exchange energy (E x ) [cf. Eq. (5)], (b) the total correlation energy (E c ), and (c) the correlation energy beyond GGA-PBE correlation (E c ...each functional. ...
12
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
... GGA exchange based functional the number of k points are chosen so that the spacing in the k point grid in each direction of reciprocal space is within ...
13
Sum rules for the exchange-correlation energy functional of the extended constrained-search theory: Application to checking the validity of the vorticity expansion approximation of the current-density functional theory
... energy functional has been devised mainly with two ...energy functional [ 9 , 10 ...pair correlation function by some known one, for example, the pair correlation function of the homoge- neous ...
8
Integration of orbital-dependent exchange-correlation potentials
... for functional derivatives holds in finite basis ...any functional derivative of an explicitly density-dependent func- tional satisfies the zero-force test in any finite basis ...Approximate ...
66
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 ...
17
Approximation of Exchange-Correlation Potentials for Orbital- Dependent Functionals
... corresponding exchange-correlation potential, v XC ...orbital-averaged exchange and correlation potentials for hybrid and kinetic-energy-density-dependent function- ...compute ...
78