TY  - JOUR
AU  - Teijeiro, Carlos
AU  - Hammerschmidt, Thomas
AU  - Seiser, Bernhard
AU  - Drautz, Ralf
AU  - Sutmann, Godehard
TI  - Complexity analysis of simulations with analytic bond-order potentials
JO  - Modelling and simulation in materials science and engineering
VL  - 24
IS  - 2
SN  - 1361-651X
CY  - Bristol
PB  - IOP Publ.
M1  - FZJ-2016-07654
SP  - 025008 -
PY  - 2016
AB  - The modeling of materials at the atomistic level with interatomic potentials requires a reliable descriptionof different bonding situations and relevant system properties. For this purpose, analytic bond-orderpotentials (BOPs) provide a systematic and robust approximation to tight binding calculations at reducedcomputational cost. This paper presents a formal analysis of the computational complexity of analytic BOPsimulations based on a detailed assessment of the computationally most intensive parts. Different algorithmsand implementations are presented and compared along with optimisations for efficient numerical processing.Systematic benchmarks show that a recent implementation of analytic BOPs reaches the theoreticalscaling limits with regard to the number of atoms and the number of moments.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000368861200008
DO  - DOI:10.1088/0965-0393/24/2/025008
UR  - https://juser.fz-juelich.de/record/825181
ER  -