Related papers: Strong coupling quantum electrodynamics Hartree-Fo…
Hybrid light-matter polaritonic states have shown great promise for altering already known and enabling novel chemical reactions and controlling photophysical phenomena. This field has recently become one of the most prominent and active…
Condensed matter physics and quantum electrodynamics (QED) have been long considered as distinct disciplines. This situation is changing by the progress in cavity QED materials. Motivated by these advances we aim to bridge these fields by…
Classical coupled harmonic oscillator models are capable of describing the optical and infrared response of nanophotonic systems where a cavity photon couples to dipolar matter excitations. The distinct forms of coupling adopted in these…
Recent experiments on strongly coupled cavity quantum electrodynamics present new directions in "matter-light" systems. Following on from our previous work [Phys. Rev. Lett. 102, 135301 (2009)] we investigate Bose-Hubbard models coupled to…
We study effective light-matter interactions in a circuit QED system consisting of a single $LC$ resonator, which is coupled symmetrically to multiple superconducting qubits. Starting from a minimal circuit model, we demonstrate that in…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
We investigate the multielectron effects on high-harmonic generation from solid-state materials using the time-dependent Hartree-Fock theory. We find qualitative change in harmonic spectra, in particular, multiple-plateau formation at…
We employ the time-dependent Hartree-Fock (TDHF) method to study various aspects of the reactions utilized in searches for superheavy elements. These include capture cross-sections, quasifission, prediction of $P_{\mathrm{CN}}$, and other…
We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…
Pump-probe experiments have turned out as a powerful tool in order to study the dynamics of competing orders in a large variety of materials. The corresponding analysis of the data often relies on standard linear-response theory generalized…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
As pioneering experiments have shown, strong vibrational coupling between molecular vibrations and light modes in an optical cavity can significantly alter molecular properties and even affect chemical reactivity. However, the current…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…
Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the Nuclear-Electronic Orbital theory [Phys. Chem. Chem. Phys. 20,…
We investigate a cavity quantum electrodynamic effect, where the alignment of two-dimensional freely rotating optical dipoles is driven by their collective coupling to the cavity field. By exploiting the formal equivalence of a set of…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
Circuit QED systems provide an ideal platform for exploring the strong-coupling regime of multimode cavity QED. Here we present two new phenomena from multimode strong coupling: a circuit Lagrangian analysis which captures beyond…
A reduced-density-matrix (RDM)-based approach to {\em ab initio} cavity quantum electrodynamics (QED) is developed. The expectation value of the Pauli-Fierz Hamiltonian is expressed in terms of one- and two-body electronic and photonic…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing…