𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The application of approximate density functionals to complex systems

✍ Scribed by Otto F. Sankey; Alexander A. Demkov; Wolfgang Windl; Jürgen H. Fritsch; James P. Lewis; Miguel Fuentes-Cabrera

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
341 KB
Volume
69
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

The application of density functional theory to complex systems requires simplifications. We describe our methodology, which uses the Harris functional, and its self-consistent generalization to ionic systems as well as its extension to hydrogen-bonded systems. We give brief examples of the application of the theory to semiconductor alloys, Ž . Ž . large biological molecules, stable ionic GaN AlN 0001 surfaces, and the electronic states of Ge clathrates.

📜 SIMILAR VOLUMES

Density functional theory without the Bo
Density functional theory without the Born–Oppenheimer approximation and its application
✍ Y. Shigeta; H. Takahashi; S. Yamanaka; M. Mitani; H. Nagao; K. Yamaguchi 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 339 KB 👁 1 views

A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born᎐Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate Ž . the energy, particle densities, interparticle distance, and hy

The optimized effective potential method
The optimized effective potential method of density functional theory: Applications to atomic and molecular systems
✍ T. Grabo; E. K. U. Gross 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB 👁 2 views

Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully selfconsistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The

Application of the group function theory
Application of the group function theory to infinite systems
✍ L. N. Kantorovich 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 415 KB 👁 2 views

We consider application of the group function theory to an arbitrary infinite system consisting of weakly overlapping structural elements which may be atoms, ions, molecules, bonds, etc. We demonstrate that the arrow diagram (AD) expansion developed previously is ill-defined for such a system result

Limitations of density functional theory
Limitations of density functional theory in application to degenerate states
✍ Bersuker, Isaac B. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB 👁 2 views

It is shown that the claims that density functional theory DFT can handle orbitally degenerate states are ungrounded. The constraint search formulation of DFT allows one to determine a set of densities and eigenvalues for the degenerate term that, however, are neither observables, nor can they be us