Tuesday, March 5, 2024
8:00AM - 8:36AM
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F39.00001: Multiconfiguration Nonclassical-Energy Functional Theory
Invited Speaker:
Donald G Truhlar
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Tuesday, March 5, 2024
8:36AM - 8:48AM
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F39.00002: Accelerating Strongly Correlated Electronic Structure Calculations Using Real-Space Renormalization Group Techniques and Density Functional Theory
James C McCord, Ryan D Pederson, Kieron Burke, Steven R White
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Tuesday, March 5, 2024
8:48AM - 9:00AM
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F39.00003: Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory
Daniel King, Donald G Truhlar, Laura Gagliardi
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Tuesday, March 5, 2024
9:00AM - 9:12AM
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F39.00004: Transition State Theory within Constrained Nuclear-Electronic Orbital Framework: Accurate Adiabatic Hydrogen Atom Transfer Reaction Rates with Incorporation of Zero-Point Energy Effects
Zehua Chen, Yang Yang
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Tuesday, March 5, 2024
9:12AM - 9:24AM
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F39.00005: Construction of Laplacian dependent meta-generalized gradient approximation functional based on iso-orbital systems
Akilan Ramasamy, Yan Oueis, Jianwei Sun
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Tuesday, March 5, 2024
9:24AM - 9:36AM
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F39.00006: Uniting non-empirical and empirical density functional approximation strategies with the constrained and smoothed empirical (CASE) framework
Zachary M Sparrow, Brian G Ernst, Trine K Quady, Robert A Distasio
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Tuesday, March 5, 2024
9:36AM - 10:12AM
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F39.00007: Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems
Invited Speaker:
Laura Gagliardi
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Tuesday, March 5, 2024
10:12AM - 10:24AM
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F39.00008: Photon-free QED functional in the weak light–matter coupling regime
Iman Ahmadabadi, I-Te Lu, Michael Ruggenthaler, Fabijan Pavosevic, Johannes Flick, Angel Rubio
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Tuesday, March 5, 2024
10:24AM - 10:36AM
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F39.00009: Acceleration Allocation Segment Defining Order for Density Functional Theory (DFT) of a) By Element Sawtooth Step-Function b) Distance Scaling to re, c) LDA, and then d) Gradient (MetaGGA).
Arno Vigen
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Tuesday, March 5, 2024
10:36AM - 10:48AM
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F39.00010: A first-principles DFT+U functional for the flat-plane condition robust against stringent test cases
Andrew Burgess, Edward Linscott, David D O'Regan
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Tuesday, March 5, 2024
10:48AM - 11:00AM
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F39.00011: Effect of dynamical motion in ab initio studies of magnetic resonance spectroscopy
Kamal Wagle, Daniel A Rehn, Ann E Mattsson, Harris E Mason, Michael Malone
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