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A Quantum Chemistry Perspective on Many-Body Electronic Structure Methods. – (Johannes Tölle / LCPQ / Seminar). – 6/03/2025, 14H
6 March; 14h00 - 15h30
Séminaire LCPQ
Johannes Tölle Universität Münster (Germany)
Summary :
In recent years, many-body electronic structure methods originating from theoretical condensed matter physics have been adopted with great success in quantum chemical appli- cations. Similarly, many-body techniques from quantum chemistry are routinely applied in theoretical condensed matter physics. This exchange of many-body methods has resulted in a broad interest in gaining a deeper understanding of their interconnections. In this talk, I will present such a connection for the G0W0 method and the Equation-Of-Motion (EOM) Coupled Cluster (CC) approach for charged excitations [1]. Based on this connection, a practical, frequency-free G0W0 approach [2] and analytic nuclear gradients will be presented [3]
References
[1] J. Tölle, and Garnet K.-L. Chan, J. Chem. Phys. 158, 124123 (2023)
[2] J. Tölle, and Garnet K.-L. Chan, J. Chem. Phys. 160, 164108 (2024)
[3] J. Tölle, arXiv:2412.17085 (2024)