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physics.comp-ph2023
Adaptive Finite Differencing in High Accuracy Electronic Structure Calculations
E. L. Briggs, Wenchang Lu, J. Bernholc
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencin…
physics.comp-ph2015
Parallel implementation of electronic structure eigensolver using a partitioned folded spectrum method
E. L. Briggs, C. T. Kelley, J. Bernholc
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of ei…