| Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond H Zhai, HR Larsson, S Lee, ZH Cui, T Zhu, C Sun, L Peng, R Peng, K Liao, ... The Journal of Chemical Physics 159 (23), 2023 | 59 | 2023 |
| Exact subsystem time-dependent density-functional theory J Tölle, M Böckers, J Neugebauer The Journal of chemical physics 150 (18), 2019 | 39 | 2019 |
| Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory J Tölle, M Böckers, N Niemeyer, J Neugebauer The Journal of chemical physics 151 (17), 2019 | 31 | 2019 |
| Subsystem-Based GW/Bethe–Salpeter Equation J Tölle, T Deilmann, M Rohlfing, J Neugebauer Journal of Chemical Theory and Computation 17 (4), 2186-2199, 2021 | 30 | 2021 |
| Analysis of environment response effects on excitation energies within subsystem‐based time‐dependent density‐functional theory L Scholz, J Toelle, J Neugebauer International Journal of Quantum Chemistry 120 (21), e26213, 2020 | 28 | 2020 |
| Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism J Tölle, G Kin-Lic Chan The Journal of Chemical Physics 158 (12), 2023 | 26 | 2023 |
| The subsystem quantum chemistry program Serenity N Niemeyer, P Eschenbach, M Bensberg, J Tölle, L Hellmann, L Lampe, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (3), e1647, 2023 | 25 | 2023 |
| Approximate versus exact embedding for chiroptical properties: Reconsidering failures in potential and response N Niemeyer, J Tölle, J Neugebauer Journal of Chemical Theory and Computation 16 (5), 3104-3120, 2020 | 23 | 2020 |
| Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water J Tölle, A Severo Pereira Gomes, P Ramos, M Pavanello International Journal of Quantum Chemistry 119 (1), e25801, 2019 | 22 | 2019 |
| Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization J Tölle, L Cupellini, B Mennucci, J Neugebauer The Journal of Chemical Physics 153 (18), 2020 | 19 | 2020 |
| The seamless connection of local and collective excited states in subsystem time-dependent density functional theory J Tölle, J Neugebauer The journal of physical chemistry letters 13 (4), 1003-1018, 2022 | 17 | 2022 |
| qcserenity/serenity: Release 1.4. 0 D Barton, M Bensberg, M Böckers, T Dresselhaus, P Eschenbach, ... Zenodo, https://doi. org/10.5281/ZENODO 5589628, 2021 | 13 | 2021 |
| Ab initio quantum many-body description of superconducting trends in the cuprates ZH Cui, J Yang, J Tölle, HZ Ye, H Zhai, R Kim, X Zhang, L Lin, ... arXiv preprint arXiv:2306.16561, 2023 | 10 | 2023 |
| Correction to “subsystem-based GW/Bethe–Salpeter equation” J Tölle, T Deilmann, M Rohlfing, J Neugebauer Journal of Chemical Theory and Computation 19 (9), 2699-2702, 2023 | 7 | 2023 |
| Automated generation of optimized auxiliary basis sets for long-range-corrected TDDFT using the Cholesky decomposition L Hellmann, J Tölle, N Niemeyer, J Neugebauer Journal of Chemical Theory and Computation 18 (5), 2959-2974, 2022 | 7 | 2022 |
| AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion J Tölle, G Kin-Lic Chan The Journal of Chemical Physics 160 (16), 2024 | 4 | 2024 |
| Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions J Tölle, N Niemeyer, J Neugebauer Journal of Chemical Theory and Computation 20 (5), 2022-2032, 2024 | 4 | 2024 |
| qcserenity/serenity: Release 140. 2021 D Barton, M Bensberg, M Böckers, T Dresselhaus, P Eschenbach, ... DOI, 0 | 4 | |
| Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory S Käfer, N Niemeyer, J Tölle, J Neugebauer Journal of Chemical Theory and Computation 20 (6), 2475-2490, 2024 | 2 | 2024 |
| Laplace-Transform GW J Tölle, N Niemeyer, J Neugebauer arXiv preprint arXiv:2307.04508, 2023 | 1 | 2023 |
