𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The chemical Hamiltonian approach in density functional theory

✍ Scribed by Martina Kieninger; Sándor Suhai; István Mayer

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
588 KB
Volume
230
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Chemical reactivity indexes in density f
Chemical reactivity indexes in density functional theory
✍ Chermette, H. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 336 KB 👁 2 views

The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has Ž . greatly benefited from the development of density functional theory DFT methods. Indeed, most concepts stemmed from DFT but, up to now, they have been us

Excited states in density functional the
Excited states in density functional theory
✍ Á. Nagy 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 305 KB 👁 1 views

Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ž . Iafrate KLI approximation is derived.