𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. I. Method

✍ Scribed by R. Lochmann; Th. Weller

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
263 KB
Volume
21
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A method within the PCILO framework for the study of periodic molecular systems involving impurities is described regarding a one‐dimensional chain. The calculation of the whole system is reduced to the calculation of subsystem pairs only. By use of the first‐neighbor approximation only one or two subsystem pairs must be considered for subsystems with identical or differing surroundings, respectively. The procedure described yields the ground state energies and charge distributions of the subsystems.

📜 SIMILAR VOLUMES

Exact-exchange Hartree–Fock calculations
Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method
✍ C. Pisani; R. Dovesi 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 900 KB

## Abstract A scheme is presented for performing linear‐combination‐of‐atomic‐orbitals (LCAO) self‐consistent‐field (SCF) __ab initio__ Hartree–Fock calculations of the electronic structure of periodic systems. The main aspects which characterize the present method are (i) a thorough discussion of

Implementation of the finite field pertu
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems
✍ Clovis Darrigan; Michel Rérat; Giuseppe Mallia; Roberto Dovesi 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 246 KB

## Abstract The finite field approach has been implemented in the periodic __ab initio__ CRYSTAL program and been used for calculating the dielectric constants of crystalline LiF and MgO (FCC structure) and BeO (wurtzite structure). To maintain the periodicity along the applied field direction, a “