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Virial Relations for Electrons Coupled to Quantum Field Modes

MPS-Authors
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Theophilou,  I.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Penz,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Ruggenthaler,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Quantum Physics (CCQ), FlatironInstitute, New York;

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acs.jctc.0c00618.pdf
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Citation

Theophilou, I., Penz, M., Ruggenthaler, M., & Rubio, A. (2020). Virial Relations for Electrons Coupled to Quantum Field Modes. Journal of Chemical Theory and Computation, 16(10), 6236-6243. doi:10.1021/acs.jctc.0c00618.


Cite as: https://hdl.handle.net/21.11116/0000-0006-FF7A-3
Abstract
In this work, we present a set of virial relations for many electron systems coupled to both classical and quantum fields, described by the Pauli–Fierz Hamiltonian in dipole approximation and using length gauge. Currently, there is growing interest in solutions of this Hamiltonian because of its relevance for describing molecular systems strongly coupled to photonic modes in cavities and in the possible modification of chemical properties of such systems compared to the ones in free space. The relevance of such virial relations is demonstrated by showing a connection to mass renormalization and by providing an exact way to obtain total energies from potentials in the framework of quantum electrodynamical density functional theory.