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[PDF] Top 20 Phases of Polonium via Density Functional Theory

Has 10000 "Phases of Polonium via Density Functional Theory" found on our website. Below are the top 20 most common "Phases of Polonium via Density Functional Theory".

Phases of Polonium via Density Functional Theory

Phases of Polonium via Density Functional Theory

... instead of increasing ...regions of the Brillouin Zone, but also present KA which are reduced by the spin-orbit ...inclusion of full relativistic effects is crucial to the correct representation ... Voir le document complet

5

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

... number of electrons, holds in TDRSH and in fact more generally in TDDFT with any hybrid approximation including non- local HF ...pure density functionals [55, 64] or with the OEP exact- exchange approach ... Voir le document complet

11

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

... the functional F [⇢ e , ⇢] = E QM [⇢ e ] + F id [⇢] + F ext [⇢ e , ⇢] + F exc [⇢] (9) with respect to the electronic density ⇢ e (r) and the solvent density ⇢(r, ...Instead of carrying the ... Voir le document complet

40

Charge transport, configuration interaction and Rydberg states under density functional theory

Charge transport, configuration interaction and Rydberg states under density functional theory

... energies of atomic Rydberg states using the techniques described ...energies of the hydrogen atom using several commonly used functionals [29, 136], with the excitation energy being given by the difference ... Voir le document complet

136

Basis convergence of range-separated density-functional theory

Basis convergence of range-separated density-functional theory

... Range-separated density-functional theory is an alternative approach to Kohn-Sham density- functional ...strategy of range-separated density-functional ... Voir le document complet

13

The Local Density Approximation in Density Functional Theory

The Local Density Approximation in Density Functional Theory

... one-particle density of the system and F LL (ρ) is the Levy- Lieb functional [25, 35], the main object of interest in ...energy of all quantum states having the prescribed ... Voir le document complet

41

The Local Density Approximation in Density Functional Theory

The Local Density Approximation in Density Functional Theory

... one-particle density of the system and F LL (ρ) is the Levy-Lieb functional [24, 33], the main object of interest in ...energy of all quantum states having the prescribed density ... Voir le document complet

41

Open problems in nuclear density functional theory

Open problems in nuclear density functional theory

... scalar functional, F 0 [ρ 0 ...slope of ρ 0 at the nuclear surface will be weaker for deformed nuclei than for spherical ones, but precise criteria distinguishing hard from soft nuclei are desirable, not to ... Voir le document complet

11

Magnetic impurities in nanotubes: From density functional theory to Kondo many-body effects

Magnetic impurities in nanotubes: From density functional theory to Kondo many-body effects

... as density functional theory (DFT), the Kondo many-body effects ensuing from the coupling of the impurity spin with metal electrons are most properly addressed by formulating a generalized ... Voir le document complet

17

Rationale for a new class of double-hybrid approximations in density-functional theory

Rationale for a new class of double-hybrid approximations in density-functional theory

... function of λ, interpolating between MP2 at λ = 0 and a density-functional approximation at λ = ...PBE density functional confirms that the LS1DH approximation is a relevant ... Voir le document complet

5

Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

... PBEsol functional performs best in the prediction of each lattice vector, followed by the PBE0 functional, for both ...the functional test set mentioned above, at the ground state. The ability ... Voir le document complet

24

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

... between theory and experiment, such as the am- plitude of the inter-band transition peak between ∼33-40 eV and slight shifts in peak ...inclusion of both self-energy and excitonic interactions would ... Voir le document complet

9

First-principles density functional theory study of strained wurtzite InP and InAs

First-principles density functional theory study of strained wurtzite InP and InAs

... study of the electronic band structure in wurtziteInAsand InP is ...description of the strained band energies. From accurate calculations of the electronic deformation potentials, we found the widely ... Voir le document complet

12

Halogen bonding from dispersion-corrected density-functional theory: The role of delocalization error

Halogen bonding from dispersion-corrected density-functional theory: The role of delocalization error

... displacement of the dissociation ...effect of the dispersion correction is to shift all curves down by an amount that is small relative to the binding energies from the base ...case of BLYP, the ... Voir le document complet

13

Interactions in saccharide/cation/water systems: Insights from density functional theory

Interactions in saccharide/cation/water systems: Insights from density functional theory

... phenomenon of saccharides, and more particu larly their hydration ...number of water molecules that hydrate saccharides. Indeed, the definition of the hy dration number depends on the experimental ... Voir le document complet

10

A molecular density functional theory approach to electron transfer reactions

A molecular density functional theory approach to electron transfer reactions

... study of ET reaction in water and at electrode/water interfaces based on ...rearrangement of the electron cloud of the solute entering the so-called inner-sphere contribution may also play an impor- ... Voir le document complet

15

Efficient molecular density functional theory using generalized spherical harmonics expansions

Efficient molecular density functional theory using generalized spherical harmonics expansions

... knowledge of the free energy of solvation or chemical potential of a molecular or macromolecular solute immersed in a molecular solvent like water is the starting point of many applications in ... Voir le document complet

16

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation

... 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 systems ... Voir le document complet

5

Aqueous microsolvation of CdCl 2 : Density functional theory and Born-Oppenheimer molecular dynamics studies

Aqueous microsolvation of CdCl 2 : Density functional theory and Born-Oppenheimer molecular dynamics studies

... transformation of the Cd 2 + in biological environments since, once Cd-containing species cross the cellular membrane, they will chemically interact with one or many complex biological ...role of specific ... Voir le document complet

12

The (010) surface of the Al45Cr7 complex intermetallic compound : insights from Density Functional Theory

The (010) surface of the Al45Cr7 complex intermetallic compound : insights from Density Functional Theory

... center of the ...energies of simple metals are a fraction of their cohesive energy, the proportionality constant being correlated to the number of broken bonds at the ...variation of ... Voir le document complet

12

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