The coherent-state transformation in QED-CC theory renormalizes correlation energy and ground state via the mean-field molecular dipole expectation value, using photon-added coherent states and breaking origin invariance for charged molecules.
Ground-State Quantum-Electrodynamical Density-Functional Theory
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abstract
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents. We first show that for static minimally-coupled matter-photon systems an external electromagnetic field is equivalent to an external charge current. We employ this to show that scalar external potentials and transversal external charge currents are in a one-to-one correspondence to the expectation values of the charge density and the vector-potential of the correlated matter-photon ground state. This allows to establish a Maxwell-Kohn-Sham approach, where in conjunction with the usual single-particle Kohn-Sham equations a classical Maxwell equation has to be solved. In the magnetic mean-field limit this reduces to a current-density-functional theory that does not suffer from non-uniqueness problems and if furthermore the magnetic field is zero recovers standard density-functional theory.
verdicts
UNVERDICTED 2representative citing papers
Moreau-Yosida regularization supplies a convex-analysis tool that reformulates density-functional theory, defines Kohn-Sham systems rigorously, and connects to field theories through topology.
citing papers explorer
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The coherent-state transformation in quantum electrodynamics coupled cluster theory
The coherent-state transformation in QED-CC theory renormalizes correlation energy and ground state via the mean-field molecular dipole expectation value, using photon-added coherent states and breaking origin invariance for charged molecules.
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Perspective on Moreau-Yosida Regularization in Density-Functional Theory
Moreau-Yosida regularization supplies a convex-analysis tool that reformulates density-functional theory, defines Kohn-Sham systems rigorously, and connects to field theories through topology.