𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density-functional approach to charge-transfer insulators

✍ Scribed by R.M. Nieminen; M. Puska


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
334 KB
Volume
33
Category
Article
ISSN
0038-1098

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Density functional approach to non-unifo
✍ W.J. Ellis; P.C. Jordan; M.B. Partenskii πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 219 KB

In this paper we present a procedure to calculate the number density of ions (and hence the electrostatic potential) adjacent to a model membrane with a discrete surface charge distribution and spatially variable dielectric.

Relativistic density functional approach
✍ Eschrig, H.; Servedio, V. D. P. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 231 KB

A full application of relativistic spin-density functional theory in noncollinear treatment of the exchange and correlation field is given to open-shell atoms and ions of the carbon group. It is shown that the influence of noncollinearity is small as compared with self-interaction corrections. Unfor

Performance assessment of density-functi
✍ Meng-Sheng Liao; Yun Lu; Steve Scheiner πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 290 KB

## Abstract Various density functionals are applied to a number of weakly bound intermolecular π–π charge‐transfer (CT) complexes. Most functionals, including the recently developed __m__PWPW91 and __m__PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only

Efficient Simulations of Charged Colloid
✍ Kang Kim; Ryoichi Yamamoto πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 199 KB

## Abstract **Summary:** A numerical method is presented for simulating charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid‐solvent boundaries, efficient mesoscopic simulations are enabled for modeling dispersions of many colloidal particles exhibiting m

Proton transfer in model hydrogen-bonded
✍ Vincenzo Barone; Laura Orlandini; Carlo Adamo πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 558 KB

The structures, interaction energies and proton transfer features of two water complexes, namely H402 and H50$, have been determined using density functionals, which incorporate gradient corrections and some Hartree-Fock exchange. The method is validated by comparison with the available experimental