Thursday, March 18, 2021
8:00AM - 8:12AM
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R19.00001: Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation
Paul Lammert
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Thursday, March 18, 2021
8:12AM - 8:24AM
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R19.00002: Density Functional Theory Study of the Optical and Electronic Properties of With-Defect Semiconductors using a Tuned Screened Range-Separated Hybrid
Kirk Lewis, Ashwin Ramasubramaniam, Sahar Sharifzadeh
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Thursday, March 18, 2021
8:24AM - 8:36AM
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R19.00003: Accurately predicting electron affinities with Koopmans spectral functionals
Edward Linscott, Nicola Colonna, Riccardo De Gennaro, Nicola Marzari
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Thursday, March 18, 2021
8:36AM - 8:48AM
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R19.00004: Optical absorption spectra from model exchange-correlation (XC) kernels
SANTOSH NEUPANE, Niraj K Nepal, Adrienn Ruzsinszky
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Thursday, March 18, 2021
8:48AM - 9:00AM
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R19.00005: Band-gap of bulk solids and two-dimensional bent nanoribbons from first-principles
Bimal Neupane, Hong Tang, Niraj K Nepal, Adrienn Ruzsinszky
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Thursday, March 18, 2021
9:00AM - 9:12AM
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R19.00006: Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods
Prakash Mishra, Yoh Yamamoto, Koblar Jackson, Tunna Baruah, Rajendra R Zope
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Thursday, March 18, 2021
9:12AM - 9:24AM
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R19.00007: Quantifying and reducing different sources of errors in DFT calculations
Stefan Vuckovic, Suhwan Song, Eunji Sim, Kieron Burke
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Thursday, March 18, 2021
9:24AM - 9:36AM
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R19.00008: Density sensitive analysis for evaluating density functional theory approximations to exchange-correlation energies
Ryan J. McCarty, Stefan Vuckovic, Suhwan Song, John Kozlowski, Eunji Sim, Kieron Burke
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Thursday, March 18, 2021
9:36AM - 9:48AM
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R19.00009: Accelerating the Fermi-Löwdin Orbital Descriptor Optimizations for Self-Interaction Free Density Functional Theory Calculations.
Md Nageeb Bin Zaman, Koblar Alan Jackson, Juan Ernesto Peralta
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Thursday, March 18, 2021
9:48AM - 10:00AM
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R19.00010: A new method for initializing Fermi orbital descriptors for FLO-SIC calculations
Duyen Nguyen, Koblar Alan Jackson, John Perdew, Mark Pederson, Juan Ernesto Peralta
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Thursday, March 18, 2021
10:00AM - 10:12AM
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R19.00011: Fragment Electron Populations in Partition Density Functional Theory
Kui Zhang, Adam Wasserman
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Thursday, March 18, 2021
10:12AM - 10:24AM
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R19.00012: Unharmonic adiabatic potential by short-range correlation effect enlarging C33 of crystalline graphite
Koichi Kusakabe, Akira Nagakubo, Hirotsugu Ogi, Kensuke Murashima, Mutsuaki Murakami
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Thursday, March 18, 2021
10:24AM - 10:36AM
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R19.00013: Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions
Sang-Hoon Lee, Young-Woo Son
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Thursday, March 18, 2021
10:36AM - 10:48AM
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R19.00014: Reverse-Engineering the Exchange-Correlation hole for the SCAN and r2SCAN Functional
Luis Lopez Macias, John Perdew, Jianwei Sun
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Thursday, March 18, 2021
10:48AM - 11:00AM
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R19.00015: Beyond-DFT database of spectral function for correlated materials
Subhasish Mandal, Kristjan Haule, Karin M Rabe, David Vanderbilt
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