Related papers: Towards polaritonic molecular orbitals for large m…
The electric dipole moment of an electron (eEDM) is one of the sensitive probes of physics beyond the standard model. The possible existence of the eEDM gives rise to an experimentally observed energy shift, which is proportional to the…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To this end, we combine our fragment…
Entanglement in high-dimensional quantum systems, where one or more degrees of freedom of light are involved, offers increased information capacities and enables new quantum protocols. Here, we demonstrate a functional source of…
We use the polarized Fock states to describe the coupled molecule-cavity hybrid system in quantum electrodynamics. The molecular permanent dipoles polarize the photon field by displacing its vector potential, leading to non-orthogonality…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
In the quantum Hall regime, electronic correlations in double-layer two-dimensional electron systems are strong because the kinetic energy is quenched by Landau quantization. In this article we point out that these correlations are…
We present an unrestricted Hartree-Fock computation of charge-ordering instabilities of two-dimensional metals with antiferromagnetic exchange interactions, allowing for arbitrary ordering wavevectors and internal wavefunctions of the…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
We introduce a generic approach to study interaction effects in diffusive or chaotic quantum dots in the Coulomb blockade regime. The randomness of the single-particle wave functions induces randomness in the two-body interaction matrix…
The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…
Heavy quarks have been instrumental for progress in our exploration of strong interactions. Quarkonium in particular, a heavy quark-antiquark nonrelativistic bound state, has been at the root of several revolutions. Quarkonium is endowed…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of…
A new class of analytic wave functions is derived for two dimensional N-electron (2 <= N < infinity) systems in high magnetic fields. These functions are constructed through breaking (at the Hartree-Fock level) and subsequent restoration…
We report on numerical studies into the interplay of disorder and electron-electron interactions within the integer quantum Hall regime, where the presence of a strong magnetic field and two-dimensional confinement of the electronic system…
We present an extension of our one-body M{\o}ller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to…
A pedagogical introduction to low-energy effective field theories. In some of them, heavy particles are "integrated out" (a typical example - the Heisenberg-Euler EFT); in some heavy particles remain but some of their degrees of freedom are…