APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session A58: DFT and Beyond I
Focus
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Show Abstracts |
Sponsoring Units: DCP DCOMP DPOLY DCMP
Chair: Jianwei Sun, Tulane Univ
Room: Mile High Ballroom 3B
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A58.00001: The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory
Invited Speaker:
John P. Perdew
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A58.00002: Assessment of DFAs in predicting the magnetization of transition metal solids
Alberto Vela, Karla A Botello Mancilla, Angel M Albavera Mata, Samuel Trickey, Jose L Gazquez
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A58.00003: The Importance of Smoothness with Exact Constraints in Functional Design
James Furness, Aaron Kaplan, John P. Perdew, Jianwei Sun
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A58.00004: Analysis of over-magnetization of elemental transition metal solids from the SCAN and three related density functionals.
Daniel Mejia-Rodriguez, Sam Trickey
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A58.00005: Failure of the SCAN functional for itinerant magnets and the reasons
David Singh, Yuhao Fu
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A58.00006: Assessment of SCAN and regularized SCAN functional with and without self-interaction correction
Alan Salcedo, Yoh Yamamoto, Tunna Baruah, Rajendra Zope
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A58.00007: Systematizing Approximate Density Functional Design
Aaron Kaplan, James Furness, Jianwei Sun, John P. Perdew
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A58.00008: Evaluating exchange correlation performance on structural prediction from GGA to metaGGA
Pedram Tavadze, Matthieu J Verstraete, Aldo H Romero
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A58.00009: Single Hamiltonian for self-interaction corrected DFT with Fermi-Lowdin orbitals
Tunna Baruah, Mark Pederson
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A58.00010: Self-interaction correction and dielectric properties of molecules
Kushantha Withanage, Alexander I Johnson, Juan Peralta, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, Koblar Alan Jackson
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A58.00011: Fermi-Löwdin self-interaction correction for ground and excited states
Santosh Adhikari, Rajendra R Zope, Carlos Diaz, Adrienn Ruzsinszky
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A58.00012: Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach
Yoh Yamamoto, Rajendra Zope, Tunna Baruah
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