Adaptive coordinate, real-space electronic structure calculations on parallel computers
Modine, N. A.
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CitationZumbach, 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.
AbstractWe 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.
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