Related papers: Chemical Bonding in Many Electron Molecules
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…
Light chemical elements are, for instance, produced through ion collisions taking place in the core of stars, where fusion is particularly important to the synthesis of chemical elements. Meanwhile soliton provides non-interacting…
For itinerant fermionic and bosonic systems, we study `particle entanglement', defined as the entanglement between two subsets of particles making up the system. We formulate the general structure of particle entanglement in many-fermion…
This theoretical paper discusses microscopic models giving rise to special types of order in which conduction electrons are bound together with localized spins to create composite order parameters. It is shown that composite order is…
Phase separation is the thermodynamic process that explains how droplets form in multicomponent fluids. These droplets can provide controlled compartments to localize chemical reactions, and reactions can also affect the droplets' dynamics.…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
Within the simplest model of metals, namely a gas of electrons with Coulomb interactions, in the presence of a uniform background of positive charge to enforce electric neutrality of the system, we have derived a mechanism, by which the…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
Coalescing ballistic annihilation is an interacting particle system intended to model features of certain chemical reactions. Particles are placed with independent and identically distributed spacings on the real line and begin moving with…
It is shown that the homogeneous state of the spatially separated electrons and holes in the coupled quantum wells (CQW) is instable if the layer charge density is smaller than the critical value specified by the parameters of the CQW. The…
Collective strong coupling of molecular ensembles to optical cavities opens a route to modifying matter through genuinely collective electronic correlations. Yet even in the absence of a cavity, Coulomb correlations are notoriously…
Quantum-state engineering, i.e., active manipulation over the coherent dynamics of suitable quantum-mechanical systems, has become a fascinating prospect of modern physics. Here we discuss the dynamics of two interacting electrons in a…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
We study the creation and entanglement of quasiparticle pairs due to a periodic variation of the mode frequencies of a homogeneous quantum system. Depending on the values of the parameters describing the periodic modulation, the number of…