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