Implementation of all-electron time-dependent adiabatic GW and real-time TDDFT in PySCF
ORAL
Abstract
Time-dependent adiabatic GW (TD-aGW) is a real time excited state method formally equivalent to the GW-Bethe Salpeter equation approach in the linear response limit. In addition to standard properties (e.g. absorption spectra), it can model nonlinear optical phenomena.
We report the implementation of both TD-aGW and real-time time-dependent density functional theory (rt-TDDFT) in the PySCF electronic structure code. Both methods are formulated in a Gaussian-type atomic orbital basis. Our implementation supports all-electron calculations as well as Goedecker–Teter–Hutter pseudopotentials, and includes periodic boundary conditions with k-point sampling for crystalline materials. We report convergence behavior with respect to the k-mesh size and the number of local basis functions for a few representative systems.
[1] T. Zhu and G. K.-L. Chan, J. Chem. Theory Comput. 17, 727 (2021).
We report the implementation of both TD-aGW and real-time time-dependent density functional theory (rt-TDDFT) in the PySCF electronic structure code. Both methods are formulated in a Gaussian-type atomic orbital basis. Our implementation supports all-electron calculations as well as Goedecker–Teter–Hutter pseudopotentials, and includes periodic boundary conditions with k-point sampling for crystalline materials. We report convergence behavior with respect to the k-mesh size and the number of local basis functions for a few representative systems.
[1] T. Zhu and G. K.-L. Chan, J. Chem. Theory Comput. 17, 727 (2021).
*We gratefully acknowledge financial support from the Molecular Sciences Software Institute under NSF grant CHE-2136142.
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Presenters
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Christopher G Hillenbrand
- Yale University