Wednesday, March 16, 2022
11:30AM - 12:06PM
|
|
N01.00001: Exciton diffusion from first principles: role of crystal packing and composition
Invited Speaker:
Sivan Refaely-Abramson
|
Wednesday, March 16, 2022
12:06PM - 12:18PM
|
|
N01.00002: An optimal tuning perspective of range-separated double-hybrid functionals
Michal Hartstein, Georgia Prokopiou, Niranjan Govind, Leeor Kronik
|
Wednesday, March 16, 2022
12:18PM - 12:30PM
|
|
N01.00003: Range-Separated Hybrid Functional Pseudopotentials
Georgia Prokopiou, Yang Yang, Tian Qiu, Aaron Schankler, Andrew M Rappe, Leeor Kronik, Robert A Distasio
|
Wednesday, March 16, 2022
12:30PM - 12:42PM
|
|
N01.00004: Range-separated van der Waals density functional hybrids
Vivekanand Shukla, Yang Jiao, Carl M Frostenson, Per Hyldgaard
|
Wednesday, March 16, 2022
12:42PM - 12:54PM
|
|
N01.00005: Band Gap Problem Caused by Widespread Errors in Calculations and not by Density Functional Theory (DFT)
Yuriy Malozovsky, Diola Bagayoko, Yacouba I Diakite
|
Wednesday, March 16, 2022
12:54PM - 1:06PM
|
|
N01.00006: Quasiparticle band structures of halide double perovskites using Wannier-localized optimally tuned screened range separated hybrid functionals
Francisca Sagredo, Stephen E Gant, Guy Ohad, Jonah B Haber, Marina R Filip, Leeor Kronik, Jeffrey B Neaton
|
Wednesday, March 16, 2022
1:06PM - 1:18PM
|
|
N01.00007: Effect of Structural Defects on the Interaction of DNA Bases with Graphene Nanoribbons: van der Waals Corrected Density Functional Theory Calculations
Benjamin O Tayo, Sagar Ghimire, Pujan Khatri, Sanjiv K Jha
|
Wednesday, March 16, 2022
1:18PM - 1:30PM
|
|
N01.00008: Van der Waals contributions in DFT calculations of cysteine-Au adsorption
Emiliano Ventura-Macias, Ruben Perez
|
Wednesday, March 16, 2022
1:30PM - 1:42PM
|
|
N01.00009: Accurate non-covalent interactions from models for the Møller-Plesset adiabatic connection
Stefan Vuckovic, Timothy J Daas, Eduardo Fabiano, Fabio Della Sala, Paola Gori-Giorgi
|
Wednesday, March 16, 2022
1:42PM - 1:54PM
|
|
N01.00010: Space warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo
Kosuke Nakano, Abhishek Raghav, Sandro Sorella
|
Wednesday, March 16, 2022
1:54PM - 2:06PM
|
|
N01.00011: Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction
Sakshi Agarwal
|
