[PDF] Top 20 The Local Density Approximation in Density Functional Theory
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The Local Density Approximation in Density Functional Theory
... Introduction Density Functional Theory (DFT) [9, 42, 10, 4, 45] is the most efficient approximation of the many-body Schr¨ odinger equation for ...used in several areas of ... Voir le document complet
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The Local Density Approximation in Density Functional Theory
... 2019 FUNCTIONAL THEORY MATHIEU LEWIN, ELLIOTT ...give the first mathematically rigorous justification of the Local Density Approximation in Density ... Voir le document complet
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Calculation of hyperfine tensors and paramagnetic NMR shifts using the relativistic zeroth-order regular approximation and density functional theory
... A density functional theory (DFT)-based method for calculating the electron paramagnetic resonance hyperfine coupling tensors, using second-order perturbation theory and the ... Voir le document complet
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Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
... a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo ...for the ground- state energies and ... Voir le document complet
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Dispersion corrections improve the accuracy of both noncovalent and covalent interactions energies predicted by a density-functional theory approximation
... with the 6-31+G(2d,2p) basis sets, BLYP-D3- DCP generally outperforms B3LYP-D3 in the prediction of binding energies of noncovalently bonded complexes and in the prediction of bond ... Voir le document complet
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Systematic construction of models for the exchange hole of density functional theory
... expressed in terms of the density. But what is the exact form of T [ρ] ? The first attempts to approximate T [ρ] used the uniform electron gas density as a starting ... Voir le document complet
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Halogen bonding from dispersion-corrected density-functional theory: The role of delocalization error
... of the dissociation curves. Past the 50% fraction, localization error sets in and binding increases ...again. The global effect of the dispersion correction is to shift all curves down ... Voir le document complet
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A density functional theory study of the reconstruction of gold (111) surfaces
... that the clean Au(111) surfaces undergo reconstruction 3,6−11 and, in fact, so far it is the only known (111) surface of a fcc metal to do so at room ...of the (111) surface is not observed ... Voir le document complet
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A molecular density functional theory approach to electron transfer reactions
... Beyond the dielectric continuum description initiated by Marcus theory, the standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use ... Voir le document complet
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Efficient molecular density functional theory using generalized spherical harmonics expansions
... representing the space and orientation molecu- lar density in the resolution of the molecular density functional ...consider the common system made of a rigid ... Voir le document complet
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Gas-phase acidity of D-glucose. A density functional theory study
... exactly the same acid H° 298 acid G° 298 value, confirming that inclusion of diffuse functions on hydrogen atoms has no effect on the computed ...estimated the absolute gas-phase acidity of ... Voir le document complet
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Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
... on the challenging cases of the dimers Be 2 and Ne 2 . Density functional theory (DFT) is a powerful ap- proach for electronic-structure calculations of molecular and condensed-matter ... Voir le document complet
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Full potential x-ray absorption calculations using the time dependent density functional theory
... results in [9, 11] we define the branching ratio as the ratio between the L 3 and L 2 intensities ...maxima. In figure 1 we show the evolution of the TDDFT calculated ... Voir le document complet
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The (010) surface of the Al45Cr7 complex intermetallic compound : insights from Density Functional Theory
... of the most complex, both by the diversity of its crystal structures and by the large number of atoms contained in the corresponding crystal ...identified in a few ternaries ... Voir le document complet
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Study of a water-graphene capacitor with molecular density functional theory
... of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation is the main way to study these ... Voir le document complet
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Charge transport, configuration interaction and Rydberg states under density functional theory
... calculating the energies of atomic Rydberg states using the techniques described ...computed the eDFT excitation energies of the hydrogen atom using several commonly used functionals [29, ... Voir le document complet
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Scalar nature of the nuclear density functional
... energies, in a most simplified, one-dimensional ...is the prediction of exotic ...for the study of the neutron drip line, where neutron halos are notori- ously difficult to ... Voir le document complet
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First-principles density functional theory study of strained wurtzite InP and InAs
... seen in Tab. I, the band-gap energy issensitive to the details of the exchange and correlation functionaland both the hybrid functionaland single G 0 W 0 reproducevalues close tothe ... Voir le document complet
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Rationale for a new class of double-hybrid approximations in density-functional theory
... online) Density-scaled correlation energy E c [n 1 /λ ] for the He (left) and Be (right) atoms as a function of ...(from the parametrizations of ...without density scaling [Eq. (3)], PBE with ... Voir le document complet
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Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory
... 8 the solvation free energy can be computed by minimising the functional F [⇢ e , ⇢] = E QM [⇢ e ] + F id [⇢] + F ext [⇢ e , ⇢] + F exc [⇢] (9) with respect to the electronic density ⇢ ... Voir le document complet
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