[PDF] Top 20 Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
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Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
... compare the spectra calculated in a linear and non-linear regime from the exact and the LDA cal- culations for a Be 2+ system, ...In the linear regime a kick ... Voir le document complet
5
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
... that the present work provides an excellent framework for future ...optimize the embedding poten- tial ...Psi4-rt-PyEmbed) the projection onto the basis set of the embedding ... Voir le document complet
57
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
... or the description of weak interacting systems 13-14 ) nonetheless their largest limitation is the computational cost associated to the evaluation of their non-local correlation ...reduce ... Voir le document complet
25
Gas-phase acidity of D-glucose. A density functional theory study
... of the various deprotonated ...explored the potential energy surface associated with the interconversion of the various deprotonated ...For the anomer, rotation of the anomeric ... Voir le document complet
36
Full potential x-ray absorption calculations using the time dependent density functional theory
... requires the knowledge of the ground state solution and depends on its ...(i.e. beyond muffin tin) effects are often significant, all existing TDDFT methods for the calculation of X-ray ... Voir le document complet
10
Calculation of hyperfine tensors and paramagnetic NMR shifts using the relativistic zeroth-order regular approximation and density functional theory
... is an attractive electronic structure for calculating many molecular properties because of its relatively low computational expense and its often acceptable-to-good ...with the B3LYP hybrid ... Voir le document complet
15
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 by ... Voir le document complet
13
Interactions in saccharide/cation/water systems: Insights from density functional theory
... describe the hydration phenomenon of saccharides, and more particu larly their hydration ...Despite the interest in describing sac charide hydration, it is still difficult to quantify the number of ... Voir le document complet
10
Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory
... with the QM/MDFT approach is encour- aging. We are able to recover the tetrahedral structure of the first solvation shell around the solute and the enhancement of the water ... Voir le document complet
40
Dispersion corrections improve the accuracy of both noncovalent and covalent interactions energies predicted by a density-functional theory approximation
... of the monomers in the minimum energy ...from the results reported by Goerigk and Grimme 46 that the overbinding in Figure 1 is a consequence of basis set incompleteness because BLYP-D3 with ... Voir le document complet
12
Systematic construction of models for the exchange hole of density functional theory
... 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 ...bonds. The method ... Voir le document complet
134
A molecular density functional theory approach to electron transfer reactions
... statistical theory of liquids, which offer the advantage of keeping a molecular description of the solvent while avoiding to sample the instantaneous microscopic degrees of ...Among the ... Voir le document complet
15
A density functional theory study of the reconstruction of gold (111) surfaces
... of the most widely used metal substrate/electrode materials in research studies and technological ...with the atmosphere or with a large number of ...to the environment is of practical convenience ... Voir le document complet
7
Existence of a density functional for an intrinsic state
... that the present approach is concerned with the density of an intrinsic state, not that of an ...all the other DF theories that we are aware ...our functional differs from ... Voir le document complet
5
Scalar nature of the nuclear density functional
... use the laboratory proton and neu- tron densities, ρ p (r) = Tr B c † pr c pr , ρ n (r) = Tr B c † nr c nr , where, with obvious notations, we have introduced proton and neutron creation and annihilation operators ... Voir le document complet
5
Frozen Gaussian Approximation based domain decomposition methods for the linear Schrödinger equation beyond the semi-classical regime
... to the derivation of domain decomposition methods for the time-dependent Schr¨ odinger equation in the middle/high-frequency regime by using Schwarz waveform relaxation methods with FGA-based ... Voir le document complet
22
Interactions in saccharide/cation/water systems: Insights from density functional theory
... with the characterization and the understanding of interactions between saccharides and cations in presence of water molecules, by a quantum mechanics ...In the first part, the saccharide ... Voir le document complet
11
Study of a water-graphene capacitor with molecular density functional theory
... of an electrolytic solution, ions adopt a complex structure at the electrode giving rise to an electrical double layer (EDL) 3 ...on the liquid-electrode interface at the molecular ... Voir le document complet
12
The (010) surface of the Al45Cr7 complex intermetallic compound : insights from Density Functional Theory
... until the Hellmann-Feynman forces were as low as ...using the VESTA software ...used the projected Crystal Orbital Hamilton Population (pCOHP) approach, implemented in the LOBSTER code ... Voir le document complet
12
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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