Nuclear-electronic all-particle density matrix renormalization group A Muolo, A Baiardi, R Feldmann, M Reiher The Journal of Chemical Physics 152 (20), 2020 | 18 | 2020 |
Quantum proton effects from density matrix renormalization group calculations R Feldmann, A Muolo, A Baiardi, M Reiher Journal of Chemical Theory and Computation 18 (1), 234-250, 2022 | 10 | 2022 |
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei R Feldmann, A Baiardi, M Reiher Journal of Chemical Theory and Computation 19 (3), 856-873, 2023 | 2 | 2023 |
qcscine/utilities: Release 7.0. 0 A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ... Zenodo, 2023 | 2 | 2023 |
Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination R Feldmann, A Baiardi, M Reiher arXiv preprint arXiv:2307.07842, 2023 | | 2023 |
qcscine/kiwi: Release 1.0. 0 R Feldmann, A Baiardi, F Bosia, M Reiher Zenodo, 2023 | | 2023 |
Quadratically convergent self-consistent field algorithms: from classical to quantum nuclei R Feldmann, A Baiardi, M Reiher arXiv preprint arXiv:2210.10170, 2022 | | 2022 |