Related papers: Towards polaritonic molecular orbitals for large m…
Recent experimental progress in the field of cavity quantum electrodynamics allows to study the regime of strong interaction between quantized light and complex matter systems. Due to the coherent coupling between photons and matter-degrees…
We analyze a multiqubit circuit QED system in the regime where the qubit-photon coupling dominates over the system's bare energy scales. Under such conditions a manifold of low-energy states with a high degree of entanglement emerges. Here…
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show…
The hybridization between light and matter is fundamental for achieving cavity-induced control over quantum materials, necessitating accurate ab initio methods for their analysis. Among these, the quantum electrodynamics Hartree-Fock…
The Born--Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar…
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,…
The creation of light-matter hybrid states, polaritons, in a cavity offers new intriguing opportunities to manipulate the electronic structure and electron dynamics of atoms and molecules. Here, we investigate the effect of electronic…
In this work, we detail different approaches to treat multi-mode photonic environments within non-relativistic quantum electrodynamics in the long-wavelength approximation efficiently. Specifically we show that for equilibrium properties of…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
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…
We report successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions called time-dependent optimized second-order many-body perturbation theory [TD-OMP2] to reach…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
We investigate how imposing kinetic restrictions on quantum particles that would otherwise hop freely on a two-dimensional lattice can lead to topologically ordered states. The kinetically constrained models introduced here are derived as a…
An important goal of modern condensed matter physics involves the search for states of matter with new emergent properties and desirable functionalities. Although the tools for material design remain relatively limited, notable advances…
In this work, we present the analytical derivation and implementation of the quantum electrodynamics Hartree-Fock Hessian. We investigate how electronic strong coupling influences molecular vibrational properties, applying this framework to…
We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79}, 062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on concentric spheres with different radii. The strengths and weaknesses of several…