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Daniel S. Graham
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Absolutely Localized Projection-Based Embedding for Excited States
X Wen, DS Graham, DV Chulhai, JD Goodpaster
arXiv preprint arXiv:1909.12423, 2019
552019
Robust, accurate, and efficient: Quantum embedding using the Huzinaga level-shift projection operator for complex systems
DS Graham, X Wen, DV Chulhai, JD Goodpaster
Journal of Chemical Theory and Computation 16 (4), 2284-2295, 2020
202020
Robust, accurate, and efficient: Quantum embedding using the Huzinaga level-shift projection operator for complex systems
DS Graham, X Wen, DV Chulhai, JD Goodpaster
Journal of Chemical Theory and Computation 16 (4), 2284-2295, 2020
202020
Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo
HR Petras, DS Graham, SK Ramadugu, JD Goodpaster, JJ Shepherd
Journal of chemical theory and computation 15 (10), 5332-5342, 2019
182019
Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities
DS Graham, X Wen, DV Chulhai, JD Goodpaster
The Journal of Chemical Physics 156 (5), 2022
72022
Neural network potentials for reactive chemistry: CASPT2 quality potential energy surfaces for bond breaking
QH Hu, AM Johannesen, DS Graham, JD Goodpaster
Digital Discovery 2 (4), 1058-1069, 2023
22023
Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
DS Graham, X Wen, DV Chulhai, JD Goodpaster
2021
Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding
D Graham, X Wen, D Chulhai, J Goodpaster
APS March Meeting Abstracts 2021, J20. 001, 2021
2021
Absolutely Localized Multi-reference DFT Embedding
D Graham, X Wen, D Chulhai, J Goodpaster
Bulletin of the American Physical Society 65, 2020
2020
Dataset for “Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo”
HR Petras, DS Graham, SK Ramadugu, JD Goodpaster, JJ Shepherd
University of Iowa, 2019
2019
Supporting Information: Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
DS Graham, X Wen, DV Chulhai, JD Goodpaster
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