Abstract
The fast multipole method (FMM) and the cell multipole method (CMM) compute charge-charge interactions in a system of N particles with O(N) scaling. We propose an approach for incorporating CMM or FMM into Hartree-Fock (HF) and density functional theory (DFT) calculations. We show how the rate limiting computation of the Coulomb term in HF and DFT can be efficiently carried out using a generalized fast multipole algorithm applicable to higher-order point multipoles.
| Original language | English |
|---|---|
| Pages (from-to) | 173-179 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 238 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - May 26 1995 |
| Externally published | Yes |
Funding
We thank Robert Harrison for helpful discussions. Two of the authors( RK and EA) are supportedb y a fellowship administeredb y the Associated Western Universities-Northwest Division under grant DE-FG06-89ER-75522 with the US Departmento f Energy (CAS). Th’1 s work was done in part to support the Environmental and Molecular Sciences Laboratory (EMSL) project at Pacific Northwest Laboratory, a multiprogramn ational laboratory operatedb y Battelle Memorial Institute for the US Departmento f Energy under Contract DE-AC06-76RL0 1830. Funding for this aspecto f the work was provided by the EMSL Construction Project, Office of Health and Environmental Research,O ffice of Energy Research.
| Funders | Funder number |
|---|---|
| Associated Western Universities-Northwest Division | DE-FG06-89ER-75522 |
| Office of Health and Environmental Research | |
| US Departmento f Energy | |
| Pacific Northwest National Laboratory | DE-AC06-76RL0 1830 |
| College of Arts and Sciences, University of Nebraska-Lincoln |