dc.contributor.author | Zumbach, Gil | |
dc.contributor.author | Modine, N. A. | |
dc.contributor.author | Kaxiras, Efthimios | |
dc.date.accessioned | 2019-09-20T17:28:49Z | |
dc.date.issued | 1996 | |
dc.identifier.citation | Zumbach, Gil, N.A. Modine, and Efthimios Kaxiras. 1996. “Adaptive Coordinate, Real-Space Electronic Structure Calculations on Parallel Computers.” Solid State Communications 99 (2): 57–61. https://doi.org/10.1016/s0038-1098(96)80049-4. | |
dc.identifier.issn | 0038-1098 | |
dc.identifier.issn | 1879-2766 | |
dc.identifier.uri | http://nrs.harvard.edu/urn-3:HUL.InstRepos:41384125 | * |
dc.description.abstract | We present a method for electronic structure calculations that retains all of the advantages of real space, but addresses the major weakness of a regular grid, i.e., its inability to treat some regions of space with more resolution than others. The computations are carried out on a regular mesh in curvilinear space, which allows natural and efficient decomposition on parallel computers, and effective use of iterative numerical methods. A novel feature is the use of error analysis to optimize the curvilinear grid for highly inhomogeneous electronic distributions. We report accurate all-electron calculations for H-2, O, and O-2. | |
dc.language.iso | en_US | |
dc.publisher | Elsevier | |
dash.license | LAA | |
dc.title | Adaptive coordinate, real-space electronic structure calculations on parallel computers | |
dc.type | Journal Article | |
dc.description.version | Accepted Manuscript | |
dc.relation.journal | Solid State Communications | |
dash.depositing.author | Kaxiras, Efthimios::2866c62f1d7e85db187eaf76c6f5ce68::600 | |
dc.date.available | 2019-09-20T17:28:49Z | |
dash.workflow.comments | 1Science Serial ID 86805 | |
dc.identifier.doi | 10.1016/S0038-1098(96)80049-4 | |
dash.source.volume | 99;2 | |
dash.source.page | 57-61 | |