Okebiz Video Search



Title:Introduction to the Projector Augmented Wave (PAW) Method and its use in DFT+U subspaces
Duration:34:00
Viewed:2,658
Published:08-03-2021
Source:Youtube

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: theoryofmaterials.com/ Bibliography 1. Blöchl, P. E. “Projector Augmented-Wave Method.” Physical Review B 50, no. 24 (December 15, 1994): 17953–79. doi.org/10.1103/PhysRevB.50.17953. 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. 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. 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. doi.org/10.1016/j.cpc.2019.05.009 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. doi.org/10.1103/PhysRevB.62.16392. Not explicitly in video, but necessary to source: 6. CECAM GI-PAW NMR Tutorial, "An Introduction to Pseudopotentials", Presentation delivered Sept. 23, 2009, www.tcm.phy.cam.ac.uk/~jry20/gipaw/tutorial_pp.pdf 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. doi.org/10.1016/j.cpc.2010.07.036. 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: 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. doi.org/10.1016/j.cpc.2019.05.009 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. doi.org/10.1103/PhysRevB.62.16392.

SHARE TO YOUR FRIENDS


Download Server 1


DOWNLOAD MP4

Download Server 2


DOWNLOAD MP4

Alternative Download :



SPONSORED
Loading...
RELATED VIDEOS
Fundamentals and applications of density functional theory Fundamentals and applications of density functi...
49:43 | 171,267
The 4 things it takes to be an expert The 4 things it takes to be an expert
17:59 | 6,476,532
VASP Workshop at NERSC: Basics: DFT, plane waves, PAW method, electronic minimization, Part 1 VASP Workshop at NERSC: Basics: DFT, plane wave...
35:18 | 54,597
Nikola Tesla Explained In 16 Minutes | Best Nikola Tesla Documentary Nikola Tesla Explained In 16 Minutes | Best Nik...
16:23 | 2,278,322
How are memories stored in neural networks? | The Hopfield Network #SoME2 How are memories stored in neural networks? | T...
15:14 | 124,625
Divergence and curl:  The language of Maxwell's equations, fluid flow, and more Divergence and curl: The language of Maxwell's...
15:42 | 3,084,685
Feynman Diagrams and Perturbation Theory: Calculating in Particle Physics Feynman Diagrams and Perturbation Theory: Calcu...
13:23 | 11,041
Modern electronic structure calculations - Gaussian and Plane wave basis Modern electronic structure calculations - Gaus...
34:24 | 1,132

shopee ads

coinpayu