Resolution of the identity approximation applied to PNOF correlation calculations JFH Lew-Yee, M Piris, J M del Campo The Journal of Chemical Physics 154 (6), 2021 | 19 | 2021 |
Electron correlation in the iron (II) porphyrin by natural orbital functional approximations JFH Lew-Yee, JM Del Campo, M Piris Journal of Chemical Theory and Computation 19 (1), 211-220, 2022 | 16 | 2022 |
Outstanding improvement in removing the delocalization error by global natural orbital functional JFH Lew-Yee, M Piris, JM Del Campo The Journal of Chemical Physics 158 (8), 2023 | 10 | 2023 |
Asymmetric density fitting with modified Cholesky decomposition applied to second-order electron propagator JFH Lew-Yee, R Flores-Moreno, JL Morales, J M. del Campo Journal of Chemical Theory and Computation 16 (3), 1597-1605, 2020 | 9 | 2020 |
Charge delocalization error in Piris natural orbital functionals JFH Lew-Yee, J M del Campo The Journal of Chemical Physics 157 (10), 2022 | 7 | 2022 |
Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation JFH Lew-Yee, IA Bonfil-Rivera, M Piris, J M. del Campo Journal of Chemical Theory and Computation 20 (5), 2140-2151, 2024 | 6 | 2024 |
Correlation balance for describing carbenes: An NOF study L Franco, JFH Lew-Yee, J M del Campo AIP Advances 13 (6), 2023 | 6 | 2023 |
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches L Franco, IA Bonfil-Rivera, JFH Lew-Yee, M Piris, J M del Campo, ... The Journal of chemical physics 160 (24), 2024 | 5 | 2024 |
Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems JFH Lew-Yee, JM del Campo, M Piris arXiv preprint arXiv:2411.18493, 2024 | 1 | 2024 |
Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling JFH Lew-Yee, M Piris Journal of Chemical Theory and Computation, 2025 | | 2025 |
Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme É Boutou, JFH Lew-Yee, JM Mercero, M Piris arXiv preprint arXiv:2502.01786, 2025 | | 2025 |