| Quantum-centric supercomputing for materials science: A perspective on challenges and future directions Y Alexeev, M Amsler, MA Barroca, S Bassini, T Battelle, D Camps, ... Future Generation Computer Systems 160, 666-710, 2024 | 47 | 2024 |
| Excited states of crystalline point defects with multireference density matrix embedding theory A Mitra, HQ Pham, R Pandharkar, MR Hermes, L Gagliardi The Journal of Physical Chemistry Letters 12 (48), 11688-11694, 2021 | 45 | 2021 |
| Periodic density matrix embedding for co adsorption on the mgo (001) surface A Mitra, MR Hermes, M Cho, V Agarawal, L Gagliardi The Journal of Physical Chemistry Letters 13 (32), 7483-7489, 2022 | 30 | 2022 |
| Local excitations of a charged nitrogen vacancy in diamond with multireference density matrix embedding theory S Haldar, A Mitra, MR Hermes, L Gagliardi The Journal of Physical Chemistry Letters 14 (18), 4273-4280, 2023 | 22 | 2023 |
| Optical properties of neutral F centers in bulk MgO with density matrix embedding S Verma, A Mitra, Y Jin, S Haldar, C Vorwerk, MR Hermes, G Galli, ... The Journal of Physical Chemistry Letters 14 (34), 7703-7710, 2023 | 18 | 2023 |
| Metal–Metal Bonding in Actinide Dimers: U2 and U2– SM Ciborowski, A Mitra, RM Harris, G Liu, P Sharma, N Khetrapal, ... Journal of the American Chemical Society 143 (41), 17023-17028, 2021 | 18 | 2021 |
| Density matrix embedding using multiconfiguration pair-density functional theory A Mitra, MR Hermes, L Gagliardi Journal of Chemical Theory and Computation 19 (12), 3498-3508, 2023 | 9 | 2023 |
| The localized active space method with unitary selective coupled cluster A Mitra, R D’Cunha, Q Wang, MR Hermes, Y Alexeev, SK Gray, M Otten, ... Journal of chemical theory and computation 20 (18), 7865-7875, 2024 | 7 | 2024 |
| Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory A Shajan, D Kaliakin, A Mitra, JR Moreno, Z Li, M Motta, C Johnson, ... arXiv preprint arXiv:2411.09861, 2024 | 2 | 2024 |
| Accurate quantum-centric simulations of supramolecular interactions D Kaliakin, A Shajan, JR Moreno, Z Li, A Mitra, M Motta, C Johnson, ... arXiv preprint arXiv:2410.09209, 2024 | 2 | 2024 |
| Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations F Fasulo, A Mitra, AB Muñoz-García, M Pavone, L Gagliardi The Journal of Physical Chemistry C 128 (17), 7343-7351, 2024 | 2 | 2024 |
| Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation Q Wang, R D'Cunha, A Mitra, Y Alexeev, SK Gray, M Otten, L Gagliardi arXiv preprint arXiv:2501.13371, 2025 | | 2025 |
| Quanta-Bind: A quantum computing pipeline for modeling strongly correlated metal-protein interactions TS Hardikar, K Heitritter, J Brown, R D'Cunha, A Mitra, S Weatherly, Y Liu, ... 2024 IEEE International Conference on Quantum Computing and Engineering (QCE …, 2024 | | 2024 |
| Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems L Gagliardi, D Truhlar, M Hermes, A Mitra, M Hennefarth, S Verma Bulletin of the American Physical Society, 2024 | | 2024 |
| Fragmentation-Based Quantum Chemistry on Classical and Quantum Computers A Mitra The University of Chicago, 2024 | | 2024 |
| arXiv: Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions Y Alexeev, B Gropp, I Sitdikov, MA Barroca, K Moon, S Economou, ... | | 2023 |
| Quantum Embedding Methods to investigate oxygen vacancies in Bulk MgO S Verma, C Vorwerk, A Mitra, S Haldar, G Galli, L Gagliardi, NA Team APS March Meeting Abstracts 2023, A60. 010, 2023 | | 2023 |
| Local Excitations in Spin Defects and Surface Binding using Density Matrix Embedding Theory M Abhishek, MR Hermes, R Pandharkar, L Gagliardi, HQ Pham American Chemical Society SciMeetings 3 (2), 2022 | | 2022 |
| Metal–Metal Bonding in Actinide Dimers: U₂ and U₂– SM Ciborowski, A Mitra, RM Harris, G Liu, P Sharma, N Khetrapal, ... | | 2021 |
| Role of Surface Ir-Oxo Specie in Tuning Molecular Oxygen Evolution Electrocatalysis by Iridium Oxide: New Insights from Multireference Calculations F Fasulo, A Mitra, AB Muñoz-García, M Pavone, L Gagliardi Available at SSRN 4676451, 0 | | |
Laura GagliardiUniversity of ChicagoVerified email at uchicago.edu
