Related papers: Unified ab initio quantum-electrodynamical density…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…
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…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
From fundamental studies of light-matter interaction to applications in quantum networking and sensing, cavity quantum electrodynamics (QED) provides a platform-crossing toolbox to control interactions between atoms and photons. The…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
We experimentally realize a new cavity quantum electrodynamics (QED) platform with defect-free single-atom array strongly coupled to an optical cavity. The defect-free single-atom array is obtained by rearranging a probabilistically loaded…
We investigate the time evolution of the photon-detection probability at various output ports of an all-fiber coupled cavity-quantum-electrodynamics (cavity-QED) system. The setup consists of two atoms trapped separately in the field of two…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We implement permanent spectral tuning to bring lifetime-limited emitters into collective resonance within an integrated photonic cavity. This addresses a fundamental challenge in solid-state cavity QED: combining multiple coherent quantum…
This perspective provides a brief introduction into the theoretical complexity of polaritonic chemistry, which emerges from the hybrid nature of strongly coupled light-matter states. To tackle this complexity, the importance of ab initio…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
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…
Phenomenological approaches to photon loss have long been the workhorse of cavity-QED, but prove inadequate in the presence of sufficiently broadband light-matter interactions. We present a rigorous and ab initio derivation of a quantum…
Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease the rationalization of cavity induced effects we introduce an…
The ability to achieve ultra-strong coupling between light and matter promises to bring about new means to control material properties, new concepts for manipulating light at the atomic scale, and fundamentally new insights into quantum…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…