Related papers: Testing electron-photon exchange-correlation funct…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods,…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
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…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
Strong light-matter coupling provides a promising path for the control of quantum matter where the latter is routinely described from first-principles. However, combining the quantized nature of light with this ab initio tool set is…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
By analyzing the many-body problem for non-relativistic electrons strongly coupled to photon modes of a microcavity I derive the exact momentum/force balance equation for cavity quantum electrodynamics. Implications of this equation for the…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
We generalize the optimized effective potential (OEP) formalism in the quantum electrodynamical density functional theory (QEDFT) to the case of continuous distribution of photon modes, and study its applicability to dissipative dynamics of…
We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…