| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 920 | 2021 |
| adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods MF Herbst, M Scheurer, T Fransson, DR Rehn, A Dreuw Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (6), e1462, 2020 | 59 | 2020 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 43 | 2021 |
| DFTK: A Julian approach for simulating electrons in solids MF Herbst, A Levitt, E Cancès Proceedings of the JuliaCon conferences 3 (26), 69, 2021 | 42 | 2021 |
| Quantifying the error of the core–valence separation approximation MF Herbst, T Fransson The Journal of Chemical Physics 153 (5), 2020 | 38 | 2020 |
| Polarizable embedding combined with the algebraic diagrammatic construction: Tackling excited states in biomolecular systems M Scheurer, MF Herbst, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted Journal of Chemical Theory and Computation 14 (9), 4870-4883, 2018 | 32 | 2018 |
| Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory MF Herbst, A Levitt Journal of Physics: Condensed Matter 33 (8), 085503, 2020 | 25 | 2020 |
| Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at the Hartree-Fock level MF Herbst, JE Avery, A Dreuw Physical Review A 99 (1), 012512, 2019 | 23 | 2019 |
| Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions DR Rehn, Z Rinkevicius, MF Herbst, X Li, M Scheurer, M Brand, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (6), e1528, 2021 | 19 | 2021 |
| A posteriori error estimation for the non-self-consistent Kohn–Sham equations MF Herbst, A Levitt, E Cancès Faraday Discussions 224, 227-246, 2020 | 14 | 2020 |
| Toward quantum-chemical method development for arbitrary basis functions MF Herbst, A Dreuw, JE Avery The Journal of Chemical Physics 149 (8), 2018 | 14 | 2018 |
| Surrogate models for quantum spin systems based on reduced-order modeling MF Herbst, B Stamm, S Wessel, M Rizzi Physical Review E 105 (4), 045303, 2022 | 13 | 2022 |
| Development of a modular quantum-chemistry framework for the investigation of novel basis functions MF Herbst | 11 | 2018 |
| A robust and efficient line search for self-consistent field iterations MF Herbst, A Levitt Journal of Computational Physics 459, 111127, 2022 | 10 | 2022 |
| Multitask methods for predicting molecular properties from heterogeneous data KE Fisher, MF Herbst, YM Marzouk The Journal of chemical physics 161 (1), 2024 | 6 | 2024 |
| ddX: Polarizable continuum solvation from small molecules to proteins M Nottoli, MF Herbst, A Mikhalev, A Jha, F Lipparini, B Stamm Wiley Interdisciplinary Reviews: Computational Molecular Science 14 (4), e1726, 2024 | 4 | 2024 |
| Reduced basis surrogates for quantum spin systems based on tensor networks P Brehmer, MF Herbst, S Wessel, M Rizzi, B Stamm Physical Review E 108 (2), 025306, 2023 | 4 | 2023 |
| Challenges for large scale simulation: general discussion JG Brandenburg, K Burke, B Civalleri, DJ Cole, G Csányi, G David, ... Faraday Discussions 224, 309-332, 2020 | 4 | 2020 |
| Numerical stability and efficiency of response property calculations in density functional theory E Cancès, MF Herbst, G Kemlin, A Levitt, B Stamm Letters in Mathematical Physics 113 (1), 21, 2023 | 3 | 2023 |
| Kohn-Sham inversion with mathematical guarantees MF Herbst, VH Bakkestuen, A Laestadius arXiv preprint arXiv:2409.04372, 2024 | 2 | 2024 |
Andreas DreuwInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyПотвърден имейл адрес: uni-heidelberg.de
