All-Electron Plane-Wave Electronic Structure Calculations
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DOI: 10.1021/acs.jctc.2c01191
Abstract: We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave… read more here.
Keywords: structure calculations; plane wave; electron plane; electronic structure ... See more keywords