COMPUTATION OF THE INDEPENDENT ELEMENTS OF THE DYNAMICAL MATRIX

Citation
Zw. Hendrikse et al., COMPUTATION OF THE INDEPENDENT ELEMENTS OF THE DYNAMICAL MATRIX, Computer physics communications, 86(3), 1995, pp. 297-311
Citations number
6
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
ISSN journal
00104655
Volume
86
Issue
3
Year of publication
1995
Pages
297 - 311
Database
ISI
SICI code
0010-4655(1995)86:3<297:COTIEO>2.0.ZU;2-M
Abstract
In this paper we present a program which reduces the independent eleme nts of the dynamical matrix with group theory to its theoretical minim um exactly, i.e, without the use of random numbers and incorporating t he linear relations between the elements of the dynamical matrix which may arise in trigonal and hexagonal space groups, As input only the s pace group symbol, the atom positions of the asymmetrical unit of the unit cell and the coordinates of the vector k in the Brillouin zone ar e needed.