𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A New Approach to the Modeling of Local Defects in Crystals: The Reduced Hartree-Fock Case

✍ Scribed by Éric Cancès; Amélie Deleurence; Mathieu Lewin

Publisher
Springer
Year
2008
Tongue
English
Weight
705 KB
Volume
281
Category
Article
ISSN
0010-3616

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hartree-Fock perturbed-cluster treatment
Hartree-Fock perturbed-cluster treatment of local defects in crystals III. The use of local symmetry
✍ C. Pisani; F. Corà 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 800 KB

This paper is the third of a series to illustrate the characteristics of EMBED, a computer program for the ab-initio Hartree-Fock study of defects in crystals. We describe here the algorithms which allow the symmetry of the imperfect crystal to be identified, and exploited thoroughly. Much of the di

Hartree-Fock perturbed-cluster treatment
Hartree-Fock perturbed-cluster treatment of local defects in crystals II. The energy dependent coupling matrices
✍ C. Pisani; S. Casassa; F. Corà 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 733 KB

This paper is the second of a series to illustrate the characteristics of EMBED, a computer program for the ab-initio Hartree-Fock study of defects in crystals. The subjects are the energy-dependent coupling matrices M(e), which are a key quantity of the perturbed-cluster theory, since they are used

Reduced local energy as a criterion for
Reduced local energy as a criterion for the accuracy of approximate Hartree–Fock wave functions. Application to H2O and CH4
✍ Hans H. Grelland; Jan Almlöf 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 462 KB

## Abstract The reduced local energy __E__~__L__~ of Rothstein and co‐workers is discussed as a criterion for the local accuracy of approximate wave functions. The behavior of __E__~__L__~ for different approximation levels is discussed. It is shown that, for particular classes of wave functions, f

A study of the molecular orbital localiz
A study of the molecular orbital localization into an extended Hartree—Fock approach: Application to the BeH2 ground state
✍ Yves G. Smeyers; A. González-Guerra; J. Martín-González; P. Fernández-Serra 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 831 KB

In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on