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Polaritonic Chemistry using the Density Matrix Renormalization Group Method

Mikulas Matousek, Nam Vu, Niranjan Govind, Jonathan J. Foley IV, Libor Veis

Polaritonic Chemistry using the Density Matrix Renormalization Group Method

Journal of Chemical Theory and Computation • August 2024

Mikulas Matousek, Nam Vu, Niranjan Govind, Jonathan J. Foley IV, Libor Veis

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Abstract

This work develops a cavity-QED calculation protocol that combines the Density Matrix Renormalization Group algorithm with the Pauli-Fierz Hamiltonian, enabling efficient studies of electronically correlated molecules under strong coupling.

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