Absolutely Localized Projection-Based Embedding for Excited States X Wen, DS Graham, DV Chulhai, JD Goodpaster arXiv preprint arXiv:1909.12423, 2019 | 56 | 2019 |
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 | 21 | 2020 |
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 | 19 | 2019 |
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 | 8 | 2022 |
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 | 2 | 2023 |
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 | | |