Introduction to the Projector Augmented Wave (PAW) Method and its use in DFT+U subspaces

Trinity College Dublin Ph.D. student Lórien MacEnulty embarks on an introduction to the PAW formalism in density functional theory (DFT), focusing on how it is implemented in DFT codes. MacEnulty talks about what is contained in a PAW dataset and how to derive a pseudopotential from said dataset. [6] This talk is followed by a short discussion on the manifestation of PAW in the LDA+U formalism. Quantum Theory of Materials Group Trinity College Dublin PI: David O'Regan Twitter: @OReganGroupTCD Website: https://theoryofmaterials.com/ Bibliography 1. Blöchl, P. E. “Projector Augmented-Wave Method.” Physical Review B 50, no. 24 (December 15, 1994): 17953–79. https://doi.org/10.1103/PhysRevB.50.1.... 2. Kresse, G., and D. Joubert. “From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method.” Physical Review B 59, no. 3 (January 15, 1999): 1758–75. https://doi.org/10.1103/PhysRevB.59.1758. 3. Holzwarth, N. A. W., G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zeng. “Comparison of the Projector Augmented-Wave, Pseudopotential, and Linearized Augmented-Plane-Wave Formalisms for Density-Functional Calculations of Solids.” Physical Review B 55, no. 4 (January 15, 1997): 2005–17. https://doi.org/10.1103/PhysRevB.55.2005. 4. Holzwarth, N.A.W. “Updated Comments on Projector Augmented Wave (PAW) Implementations within Various Electronic Structure Code Packages.” Computer Physics Communications 243 (October 2019): 25–29. https://doi.org/10.1016/j.cpc.2019.05... 5. Bengone, O., M. Alouani, P. Blöchl, and J. Hugel. “Implementation of the Projector Augmented-Wave LDA+U Method: Application to the Electronic Structure of NiO.” Physical Review B 62, no. 24 (December 15, 2000): 16392–401. https://doi.org/10.1103/PhysRevB.62.1.... Not explicitly in video, but necessary to source: 6. CECAM GI-PAW NMR Tutorial, "An Introduction to Pseudopotentials", Presentation delivered Sept. 23, 2009, http://www.tcm.phy.cam.ac.uk/~jry20/g... 7. Torrent, Marc, N.A.W. Holzwarth, François Jollet, David Harris, Nicholas Lepley, and Xiao Xu. “Electronic Structure Packages: Two Implementations of the Projector Augmented Wave (PAW) Formalism.” Computer Physics Communications 181, no. 11 (November 2010): 1862–67. https://doi.org/10.1016/j.cpc.2010.07.... Figures: 1. Radial Wavefunctions of Au11+ : Yuan, Jianmin. (2007). Physical review. E, Statistical, nonlinear, and soft matter physics. 76. 026401. 10.1103/PHYSREVE.76.026401. 2. PAW2 Tutorial, ABINIT, Accessed 23 Feb. 2021: https://docs.abinit.org/tutorial/paw2/ 3. Holzwarth, N.A.W. “Updated Comments on Projector Augmented Wave (PAW) Implementations within Various Electronic Structure Code Packages.” Computer Physics Communications 243 (October 2019): 25–29. https://doi.org/10.1016/j.cpc.2019.05... 4. Bengone, O., M. Alouani, P. Blöchl, and J. Hugel. “Implementation of the Projector Augmented-Wave LDA+U Method: Application to the Electronic Structure of NiO.” Physical Review B 62, no. 24 (December 15, 2000): 16392–401. https://doi.org/10.1103/PhysRevB.62.1....