Publications

Preprint: 

Z. Cui, J. Yang, J. Tölle, H. Z. Ye, H. Zhai, R. Kim, X. Zhang, L. Lin, T. C. Berkelbach, G. K. L. Chan, arXiv:2306.16561

Ab initio quantum many-body description of superconducting trends in the cuprates

 

16) J. Tölle, G. Chan, J. Chem. Phys., 2024, 160, 164108

AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion

15) S. Käfer, N. Niemeyer, J. Tölle, J. Neugebauer, J. Chem. Theory Comput., 2024, 20, 2475

Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory

14) J. Tölle, N. Niemeyer, J. Neugebauer, J. Chem. Theory Comput., 2024, 20, 2022

Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions

13) 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, J. Chem. Phys., 2023, 159, 234801

Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

12) J. A. Martinez B, L, Paetow, J. Tölle, X. Shao, P. Ramos, J. Neugebauer,M. Pavanello, J. Phys. Chem. B, 2023, 127, 5470

Which Physical Phenomena Determine the Ionization Potential of Liquid Water?

11) J. Tölle, G. K.-L. Chan, J. Chem. Phys., 2023, 158, 124123

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

10) N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J. P. Unsleber, J. Neugebauer, WIREs, 2022

The subsystem quantum chemistry program Serenity

9) L. Hellmann, J. Tölle, N. Niemeyer, and J. Neugebauer, J. Chem. Theory Comput., 2022, 18, 2959

Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition

8) J. Tölle, J. Neugebauer, J. Phys. Chem. Lett., 2022, 13, 1742

The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory

7) J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, J. Chem. Theory Comput., 2021, 17 , 2186

Subsystem-based GW/Bethe–Salpeter- Equation

6) J. Tölle, L. Cupellini, B. Mennucci, J. Neugebauer, J. Chem. Phys., 2020, 153, 184113

Electronic Couplings for Photo-Induced Processes from Subsystem Time-Dependent Density-Functional Theory: The Role of the Diabatization

5) N. Niemeyer, J. Tölle, J. Neugebauer, J. Chem. Theory Comput, 2020, 16, 3104

Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response

4) L. Scholz, J. Tölle, J. Neugebauer, Int. J. Quantum Chem., 2020, e26213

Analysis of Environment Response Effects on Excitation Energies within Subsystem-based Time-Dependent Density-Functional Theory

3) J. Tölle, M. Böckers, N. Niemeyer, J. Neugebauer, J. Chem. Phys., 2019, 151, 174109

Inter-Subsystem Charge-Transfer Excitations in Exact Subsystem Time-Dependent Density-Functional Theory

2) J. Tölle, P. Ramos, A. S. P. Gomes, M. Pavanello, J. Chem. Phys., 2019, 150, 181101

Exact subsystem time-dependent density-functional theory

1) J. Tölle, P. Ramos, A. S. P. Gomes, M. Pavanello, Int. J. of Quantum. Chem., 2019, 119, e25801

Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water