LINEARIZED-AUGMENTED-PLANE-WAVE METHOD WITH CAR-PARRINELLO SCALING

Authors
LIU AY SINGH DJ KRAKAUER H
Citation
Ay. Liu et al., LINEARIZED-AUGMENTED-PLANE-WAVE METHOD WITH CAR-PARRINELLO SCALING, Physical review. B, Condensed matter, 49(24), 1994, pp. 17424-17427
Citations number
22
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
49
Issue
24
Year of publication
1994
Pages
17424 - 17427
Database
ISI
SICI code
0163-1829(1994)49:24<17424:LMWCS>2.0.ZU;2-R
Abstract
Results from a projector-basis implementation of the linearized-augmen ted-plane-wave (LAPW) method for calculating electronic structure with Car-Parrinello-like scaling are presented. Total-energy calculations for Cu, O, and Mo are used to demonstrate the accuracy of the scheme. Timings for supercells containing up to 64 Mo atoms show that the comp utational efficiency of the method exceeds that of the conventional LA PW method for large systems.