Related papers: Interparticle correlations and chemical bonding fr…
Quantum physics, which describes the strange behavior of light and matter at the smallest scales, is one of the most successful descriptions of reality, yet it is notoriously inaccessible. Here we provide an approachable explanation of…
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 independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space…
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems.…
An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931.…
We examine quantum statistics of optical photons emitted from atomic ensembles which are classically driven and simultaneously coupled to a two-level atom via microwave photon exchange. Quantum statistics and correlations are analyzed by…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…
In this review we consider two different models of a hydrogenic atom in a quantized electromagnetic field that treat the electron relativistically. The first one is a no-pair model in the free picture, the second one is given by the…
In applied physics and in engineering intuitive understanding is a boost for creativity and almost a necessity for efficient product improvement. The existence of soliton solutions to the quantum equations in the presence of…
We develop an approximate second quantization method for describing the many-particle systems in the presence of bound states of particles at low energies (the kinetic energy of particles is small in comparison to the binding energy of…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation is a form of quantum dynamical phase…
We derive upper bounds for Hilbert-Schmidt's quantum coherence of general states of a $d$-level quantum system, a qudit, in terms of its incoherent uncertainty, with the latter quantified using the linear and von Neumann's entropies of the…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
The hydrogen atom as relativistic bound-state system of a proton and an electron in the complex-mass scheme is investigated. Interaction of a proton and an electron in the atom is described by the Lorentz-scalar Coulomb potential; the…
An overview of the conceptuality interpretation of quantum mechanics is presented, along with an explanation of how it sheds light on key quantum and relativistic phenomena. In particular, we show how the interpretation clarifies…
The complementary wave and particle character of quantum objects (or quantons) was pointed out by Niels Bohr. This wave-particle duality, in the context of the two-slit experiment, is now described not just as two extreme cases of wave and…