Related papers: Chemical Bonding in Many Electron Molecules
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
Quantum entanglement manifests itself in non-local correlations between the constituents of a system. In its simplest realization, a measurement on one subsystem is affected by a prior measurement on its partner, irrespective of their…
Entanglement is considered to be one of the most profound features of quantum mechanics. An entangled state of a system consisting of two subsystems cannot be described as a product of the quantum states of the two subsystems. In this sense…
Despite the fact that a system created in relativistic heavy ion collisions is an isolated quantum system, which cannot increase its entropy in the course of unitary quantum evolution, hydrodynamical analysis of experimental data seems to…
Quantum entanglement manifests as a distinctive correlation between particles that transcends classical boundaries when their quantum states cannot be described independently. On the other hand, as quantum systems interact with their…
Applying a force to certain supramolecular bonds may initially stabilize them, manifested by a lower dissociation rate. We show that this behavior, known as catch bonding and by now broadly reported in numerous biophysics bonds, is…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
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…
We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent.…
In the first part, we investigate the effect of long range particle exchange in ideal bosonic chains. We establish that by using the Heisenberg formalism along with matrix product state representation we can study the evolution as well as…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
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 localization of two interacting electrons in a coupled-quantum-dots semiconductor structure is demonstrated through numerical calculations of the time evolution of the two-electron wave function including the Coulomb interaction between…
Quantum coherence is a fundamental characteristic to distinguish quantum systems from their classical counterparts. Though quantum coherence persists in isolated non-interacting systems, interactions inevitably lead to decoherence, which is…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
The main features of a generic boson-fermion scenario for electron pairing in a many-body correlated fermionic system are: i) a cross-over from a poor metal to an insulator and finally a superconductor as the temperature decreases, ii) the…
Cohesion mechanism of cubic approximant crystals of newly discovered binary quasicrystals, Cd$_6$M (M=Yb and Ca), are studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying…
We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\sigma$ bonding to hydrogen, as well as $\sigma$ and…