Related papers: Quantification of electron correlation effects - Q…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We perform extensive simulations of the two-dimensional cavity-coupled electron gas in a modulating potential as a minimal model for cavity quantum materials. These simulations are enabled by a newly developed quantum-electrodynamical (QED)…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…
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 approach to the calculation of quantum dynamical correlation functions is presented in the framework of the Mori theory. An unified treatment of classic and quantum dynamics is given in terms of Weyl representation of operators and…
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.…
Exciton-polaritons are hybrid elementary excitations of light and matter that, thanks to their nonlinear properties, enable a plethora of physical phenomena ranging from room temperature condensation to superfluidity. While polaritons are…
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…
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…
We investigate the effect of electron-electron interactions on the transport properties of disordered quasi one-dimensional quantum wires with two or more subbands occupied. We apply two alternative methods to solve the logarithmic…
Defining a robust measure of quantum correlation for multipartite states is an unresolved and challenging problem. Existing measures of quantum correlation are either not scalable or do not satisfy all the accepted properties of a measure…
We address the issue of reducing the resource required to compute information-theoretic quantum correlation measures like quantum discord and quantum work deficit in two qubits and higher dimensional systems. We show that determination of…
Originally conceived as a theory of consciousness, integrated information theory (IIT) provides a theoretical framework intended to characterize the compositional causal information that a system, in its current state, specifies about…
We determine the motion of a charge (hole or electron) added to the Mott insulating, antiferromagnetic (AF) ground-state of quasi-2D iridates such as Ba 2 IrO 4 or Sr 2 IrO 4 . We show that correlation effects, calculated within the…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
Since the concepts for the implementation of data storage and logic gates used in conventional electronics cannot be simply downscaled to the level of single molecule devices, new architectural paradigms are needed, where quantum…
There are two important paradigms for defining quantum correlations in quantum information theory, viz. the information-theoretic and the entanglement-separability ones. We find an analytical relation between two measures of quantum…