Related papers: A paradigm system for strong correlation and charg…
Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
In this paper we investigate some entanglement properties for the Hydrogen molecule considered as a two interacting spin 1/2 (qubit) model. The entanglement related to the $H_{2}$ molecule is evaluated both using the von Neumann entropy and…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
We assess the probability of resonances between sufficiently distant states in a combinatorial graph serving as the configuration space of an N-particle disordered quantum system. This includes the cases where the transition "shuffles" the…
We illustrate the description of correlated subsystems by studying the simple two-body Hydrogen atom. We study the entanglement of the electron and proton coordinates in the exact analytical solution. This entanglement, which we quantify in…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
I describe early work on strongly correlated electron systems [SCES] from the perspective of a theoretical physicist who, while a participant in their reductionist top- down beginnings, is now part of the paradigm change to a bottom-up…
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…
Several convenient formulae for the entanglement of two indistinguishable delocalised spin-1/2 particles are introduced. This generalizes the standard formula for concurrence, valid only in the limit of localised or distinguishable…
Searches for New Physics focus either on the direct production of new particles at colliders or at deviations from known observables at low energies. In order to discover New Physics in precision measurements, both experimental and…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
It is shown that the Coulomb correlation problem for a system of two electrons (two charged particles) in an external oscillator potential possesses a hidden $sl_2$-algebraic structure being one of recently-discovered quasi-exactly-solvable…
Learning from data has led to a paradigm shift in computational materials science. In particular, it has been shown that neural networks can learn the potential energy surface and interatomic forces through examples, thus bypassing the…