Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session R25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications IV

Focus Session Live

Show Abstracts

Sponsoring Units: DCP
Chair: Benjamin Janesko, Texas Christian Univ; Giovanni Scalmani, Gaussian, Inc.

Thursday, March 18, 2021 8:00AM - 8:12AM Live		R25.00001: Density matrix embedding theory for multi-band models and ab initio materials Zhi-Hao Cui, Garnet Chan
Thursday, March 18, 2021 8:12AM - 8:48AM Live		R25.00002: DFT error origins in open-shell d- and f-electron compounds revealed from SCAN’s performance: self-interaction error, strong correlation, or both? Invited Speaker: Jianwei Sun
Thursday, March 18, 2021 8:48AM - 9:00AM Live		R25.00003: Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Aaron Mahler, Neil Qiang Su, Weitao Yang
Thursday, March 18, 2021 9:00AM - 9:12AM Live		R25.00004: Nonlocal Kinetic Energy Functional Enables Reliable Large-scale Electronic Structure Simulations Wenhui Mi, Michele Pavanello
Thursday, March 18, 2021 9:12AM - 9:24AM Live		R25.00005: Cheap and reliable optimization of excited state orbitals with the Square Gradient Minimization (SGM) approach. Diptarka Hait, Martin P Head-Gordon
Thursday, March 18, 2021 9:24AM - 9:36AM Live		R25.00006: The Application of Topological Quantum Chemistry in Electrides Si-Min Nie, Yuting Qian, Jiacheng Gao, Zhong Fang, Hongming Weng, Zhijun Wang
Thursday, March 18, 2021 9:36AM - 9:48AM Live		R25.00007: Accurate lattice dynamics of cuprates from first principles Jinliang Ning, Christopher Lane, Matthew Matzelle, Bahadur Singh, Bernardo Barbiellini, Robert Markiewicz, Arun Kumar Bansil, Jianwei Sun
Thursday, March 18, 2021 9:48AM - 10:24AM Live		R25.00008: New Density Functional Methods to Compute Molecular Spectra: Local Hybrid Functionals, Magnetic Resonance, and more Invited Speaker: Martin Kaupp
Thursday, March 18, 2021 10:24AM - 10:36AM Live		R25.00009: Effective, Nostalgic, and Accurate: Generalized Basis Set for Core-Hole Excited State Derived from Slater’s Rule Jin Qian, David Prendergast
Thursday, March 18, 2021 10:36AM - 10:48AM Live		R25.00010: Probing configuration of single atom catalysts via CO adsorption: Pt/CeO₂(111) Dave Austin, Duy Le, Sampyo Hong, Talat Rahman
Thursday, March 18, 2021 10:48AM - 11:00AM On Demand		R25.00011: Combining multireference methods with the density matrix renormalization group Henrik Larsson, Huanchen Zhai, Garnet Chan

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session R25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications IV

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