Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
An adaptive treecode for computing nonbonded potential energy in classicalmolecular systems
Autore:
Duan, ZH; Krasny, R;
Indirizzi:
Univ Michigan, Dept Math, Ann Arbor, MI 48109 USA Univ Michigan Ann ArborMI USA 48109 , Dept Math, Ann Arbor, MI 48109 USA
Titolo Testata:
JOURNAL OF COMPUTATIONAL CHEMISTRY
fascicolo: 2, volume: 22, anno: 2001,
pagine: 184 - 195
SICI:
0192-8651(20010130)22:2<184:AATFCN>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
FAST MULTIPOLE METHOD; LINEAR SCALING COMPUTATION; ELECTROSTATIC INTERACTIONS; PARTICLE SIMULATIONS; DYNAMICS SIMULATIONS; RAPID EVALUATION; FAST ALGORITHM; 3 DIMENSIONS; FOCK MATRIX; COULOMB;
Keywords:
adaptive treecode; nonbonded potential energy; classical molecular system; multipole approximation;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
44
Recensione:
Indirizzi per estratti:
Indirizzo: Krasny, R Univ Michigan, Dept Math, Ann Arbor, MI 48109 USA Univ MichiganAnn Arbor MI USA 48109 h, Ann Arbor, MI 48109 USA
Citazione:
Z.H. Duan e R. Krasny, "An adaptive treecode for computing nonbonded potential energy in classicalmolecular systems", J COMPUT CH, 22(2), 2001, pp. 184-195

Abstract

A treecode algorithm is presented for rapid computation of the nonbonded potential energy in classical molecular systems. The algorithm treats a general form of pairwise particle interaction with the Coulomb and London dispersion potentials as special cases. The energy is computed as a sum of group-group interactions using a variant of Appel's recursive strategy. Several adaptive techniques are employed to reduce the execution time. These include an adaptive tree with nonuniform rectangular cells, variable order multipole approximation, and a run-time choice between direct summation and multipole approximation for each group-group interaction. The multipole approximation is derived by Taylor expansion in Cartesian coordinates, and the necessary coefficients are computed using a recurrence relation. An error boundis derived and used to select the order of approximation Test results are presented for a variety of systems. (C) 2000 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/10/20 alle ore 09:07:57