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Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Density functional theory (DFT) and linear-response time-dependent density functional theory (LR-TDDFT) rely on an exchange-correlation (xc) approximation that provides not only energy but also its functional derivatives that enter the…
Laser control of solids was so far mainly discussed in the context of strong classical nonlinear light-matter coupling in a pump-probe framework. Here we propose a quantum-electrodynamical setting to address the coupling of a…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
The Hamiltonian of relativistic particles with electric and magnetic dipole moments that interact with an electromagnetic field is determined in the Foldy-Wouthuysen representation. Transition to the semiclassical approximation is carried…
We demonstrate the effects of cavity quantum electrodynamics for a quantum dot coupled to a photonic molecule, consisting of a pair of coupled photonic crystal cavities. We show anti-crossing between the quantum dot and the two super-modes…
We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate that if interactions of cavity photon modes with both nuclear…
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches for simulating molecular polaritons is important for…
Strong light-matter coupling enables hybrid states in which photonic and electronic degrees of freedom become correlated even in the ground state. While many-body effects in long-range dispersion interactions are known to reshape electronic…
Cavity quantum electrodynamics (cQED) harnesses light-matter interactions to produce nonclassical light states. However, a fundamental challenge lies in simultaneously achieving Purcell enhancement and tailored wavefront control within a…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics (QED). The resulting EOM-EA-QED-CC…
A single atom in a cavity is the model system of cavity quantum electrodynamics (CQED). The strong coupling regime between the atom and cavity-confined photon corresponds to the reversible exchange of energy between the two modes, and…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Nonperturbative coupling of light with condensed matter in an optical cavity is expected to reveal a host of coherent many-body phenomena and states. In addition, strong coherent light-matter interaction in a solid-state environment is of…
Cavity quantum electrodynamics (QED) manipulates the coupling of light with matter, and allows for several emitters to couple coherently with one light mode. However, even in a many-body system, the light-matter coupling mechanism was so…