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physics.comp-ph2020
Real Space Orthogonal Projector-Augmented-Wave Method
Wenfei Li, Daniel Neuhauser
The projector augmented wave (PAW) method of Blöchl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-func…
physics.comp-ph2018
Swift beyond electrons using fractured stochastic orbitals
Vojtěch Vlček, Wenfei Li, Roi Baer +2
We introduce the concept of fractured stochastic orbitals (FSOs), short vectors that sample a small number of space points and enable an efficient stochastic sampling of any genera…