Published 1973 | Version v1
Journal article Metadata-only

Extension of LCAO density matrix method for solids and polymers

Creators

  • 1. Facultes Universitaires Notre-Dame de la Paix, Namur (Belgium). Dept. de Chimie
  • 2. Paris-11 Univ., 91 - Orsay (France)
  • 3. Louvain Univ. (Belgium). Lab. de Chimie Physique

Description

Abstract A direct solution of SCF‐LCAO wave functions for solids through an extension of Mc Weeny's steepest descent method is presented. This procedure completely avoids diagonalization of secular systems in many k‐points of the first Brillouin zone and is of practical interest for numerical applications.

Additional details

Identifiers

DOI
10.1002/bscb.19730820101;

Publishing Information

Journal Title
Bulletin des Sociétés Chimiques Belges
Journal Volume
82
Journal Issue
1-2
Series
Bull. Soc. Chim. Belg.
Journal Page Range
1-7
ISSN
0037-9646

INIS

Country of Publication
Belgium
Country of Input or Organization
Belgium
INIS RN
4067110
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
DENSITY MATRIX; LCAO METHOD; MOLECULAR STRUCTURE; NUMERICAL SOLUTION; POLYMERS; SOLIDS
Descriptors DEC
MATRICES

Optional Information

Notes
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