Published September 1996 | Version v1
Journal article

Rotating around the quartic angular momentum barrier in fast multipole method calculations

  • 1. Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 (United States)

Description

The fast multipole method (FMM) evaluates the potential interactions of point charges (or masses) in time scaling linearly with their number. The FMM requires the ability to manipulate multipole and Taylor expansions. These manipulations are conventionally performed using a set of O(L4) translation operators, where L is the degree of the expansion. We introduce a method which achieves O(L3) scaling by rotating the expansions such that translation is always along the quantization or Z axis. It retains the FMM error bound. An overall speedup approaching a factor of 3 for relatively high orders of multipoles (L=21) is demonstrated. This procedure makes high accuracy potential evaluations substantially more efficient. copyright 1996 American Institute of Physics

Additional details

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
105
Journal Issue
12
Journal Page Range
p. 5061-5067.
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
28010944
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ANGULAR MOMENTUM; CALCULATION METHODS; CHARGE DISTRIBUTION; COULOMB FIELD; MULTIPOLES; POINT CHARGE; QUANTIZATION; SCALING LAWS
Descriptors DEC
ELECTRIC CHARGES; ELECTRIC FIELDS