Titlebook: Electronic Density Functional Theory; Recent Progress and John F. Dobson,Giovanni Vignale,Mukunda P. Das Book 1998 Springer Science+Busine

curriculum

Mixing Exact Exchange with GGA: When to Say When LSD to 8 kcal/mol. Both LSD and PBE approximations are non-empirical, in that all their parameters (other than the exchange-correlation energy per electron of a uniform gas) are fundamental constants. PBE is a simplification of the PW91 GGA [5–7].

中國紀念碑

BATE

Correlation Energy in a High-Density Limit from Adiabatic Connection Perturbation Theoryatic connection method (coupling-constant formula) for ..[.], even where . does not belong to a high-density system. The recent bounds and equalities of Ivanov ., involving ... [.] and its functional derivative, are compared against the numerical results from functional of Perdew-Burke-Ernzerhof and Lee-Yang-Parr.

STAT

下垂

CLIFF

ETCH

Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?cupied orbitals do not have a rigorous correspondence to excitation energies. Nevertheless, it is common practice to compare eigenvalue differences to optical spectra of molecules and solids. Since these comparisons are made using Kohn-Sham eigenvalues obtained from approximate exchange-correlation

原來

Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fieldsf the dynamic current density . and its space derivatives, as well as the ground-state density and its space derivatives. This approximation is valid, at a given frequency, for sufficiently slow spatial variations of the ground-state density and of the perturbing dynamic potential. The appropriately

Sleep-Paralysis

avenge

Hydrodynamics in the Thomas-Fermi-Dirac-von Weizs?cker Approximation understanding can only be achieved by a consideration of the collective response of the electrons. Presumably this is what Bohr [2] had in mind when he imagined electrons as forming a trailing wake behind the ion. This picture has a natural realization in Bloch’s hydrodynamic theory [1] which treat