Publications

Preprints

1. J. Krieger, J. Tölle, ‘Renormalization group approach to second-order Green’s function theory’, arXiv:2512.11410, 2025

2. J. Tölle, M.-P. Kitsaras, A. Irmler, A. Grüneis, P.-F. Loos, ‘Connection between GW and Extended Coupled Cluster’, arXiv:2602.10887, 2026

Publications

1. M.-P. Kitsaras, J. Tölle, P.-F. Loos, Analytic gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment’, J. Chem. Phys. 2026, 164, 044122

2. J. Tölle, M.-P. Kitsaras, P.-F. Loos, ‘Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation’, J. Phys. Chem. Lett., 2025, 43, 11134

3. A. Rikus, S. Käfer, L. Lampe, C. Mück-Lichtenfeld, J. Tölle, J. Neugebauer,‘How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry — A Tutorial.’, J. Phys. Chem. A, 2025, 129, 31, 7238

4. Y. Ai, H. Zhai, J. Tölle, G. K.-L. Chan, ‘Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework’, J. Chem. Phys., 2025, 163, 011101

5. J. Tölle, ‘Fully analytic G₀W₀ nuclear gradients’, J. Phys. Chem. Lett., 2025, 16, 3672–3678

6. Z. Cui, J. Yang, J. Tölle, H. Z. Ye, H. Zhai, R. Kim, X. Zhang, L. Lin, T. C. Berkelbach, G. K. L. Chan, ‘Ab initio quantum many-body description of superconducting trends in the cuprates’, Nat. Comm., 2025, 16, 1845

7. J. Tölle, G. K.-L. Chan, ‘AB-G0W0: An efficient G0W0 method without frequency integration based on an auxiliary boson expansion’, J. Chem. Phys., 2024, 160, 164108

8. S. Käfer, N. Niemeyer, J. Tölle, J. Neugebauer, ‘Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory’, J. Chem. Theory Comput., 2024, 6, 2475

9. J. Tölle, N. Niemeyer, J. Neugebauer, ‘Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions’, J. Chem. Theory Comput., 2024, 5, 2022

10. H. Zhai, H. R. Larsson, S. Lee, Z. Cui, T. Zhu, C. Sun, L. Peng, R. Peng, K. Liao, J. Tölle, J. Yang, S. Li, G. K. L. Chan, ‘Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond’, J. Chem. Phys., 2023, 159, 234801

11. J. A. Martinez B, L, Paetow, J, Tölle, X. Shao, P. Ramos, J. Neugebauer, M. Pavanello, ‘Which Physical Phenomena Determines the Ionization Potential of Liquid Water?’, J. Phys. Chem. B, 2023, 127, 5470-5480

12. J. Tölle, G. K.-L. Chan, ’Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism’, J. Chem. Phys., 2023, 158, 124123

13. N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J. P. Unsleber, J. Neugebauer, ’The subsystem quantum chemistry program Serenity’, WIREs, 2022

14. L. Hellmann, J. Tölle, N. Niemeyer, and J. Neugebauer, ’Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition’, J. Chem. Theory Comput., 2022, 18, 2959

15. J. Tölle, J. Neugebauer,’The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory’, J. Phys. Chem. Lett., 2022, 13, 1003 Addition/Correction: J. Phys. Chem. Lett., 2022, 13, 1742–1743.

16. J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, ’Subsystem-based GW/Bethe–Salpeter- Equation’, J. Chem. Theory Comput., 2021, 17, 2186

17. J. Tölle, L. Cupellini, B. Mennucci, J. Neugebauer, ’Electronic Couplings for Photo-Induced Processes from Subsystem Time-Dependent Density-Functional Theory: The Role of the Diabatization’, J. Chem. Phys., 2020, 153, 184113

18. N. Niemeyer, J. Tölle, J. Neugebauer, ’Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response’, J. Chem. Theory Comput., 2020, 16, 3104

19. L. Scholz, J. Tölle, J. Neugebauer, ’Analysis of Environment Response Effects on Excitation Energies within Subsystem-based Time-Dependent Density-Functional Theory’, Int. J. Quantum Chem., 2020, e26213 (top cited article in the Int. J. of Quantum Chem. 2020 -2021).

20. J. Tölle, M. Böckers, N. Niemeyer, J. Neugebauer, ’Inter-Subsystem Charge-Transfer Excitations in Exact Subsystem Time-Dependent Density-Functional Theory’, J. Chem. Phys, 2019, 151, 174109

21. J. Tölle, M. Böckers, J. Neugebauer ,’Exact Subsystem Time-Dependent Density-Functional Theory’, J. Chem. Phys, 2019, 150, 181101

22. J. Tölle, P. Ramos, A. S. P. Gomes, M. Pavanello, ’Charged-cell Periodic DFT Simulations Via an Impurtiy Model Based on Density Embedding: Application to the ionization potential of liquid water’, Int. J. of Quantum. Chem., 2019, 119, e25801 (top 10% of the most downloaded articles in the Int. J. of Quantum Chem. 2018 -2019).