Johannes Tölle

Publications

Preprints

  1. J. Tölle, M.-P. Kitsaras, P.-F. Loos, ‘Fully Analytic Nuclear Gradients for the Bethe–-Salpeter Equation’, arXiv:2507.02160, 2025

Publications

  1. A. Rikus, S. K¨afer, L. Lampe, C. M¨uck-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

  2. 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

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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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.

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

  15. 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

  16. 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

  17. 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).

  18. 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

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

  20. 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).