相关论文: When a covalent bond is broken?
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The entanglement in a Hubbard chain of hardcore bosons is investigated. The analytic expression of the global entanglement in ground state is derived. The divergence of the derivative of the global entanglement shows the quantum criticality…
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric…
Various topics concerning the entanglement of composite quantum systems are considered with particular emphasis concerning the strict relations of such a problem with the one of attributing objective properties to the constituents. Most of…
Most emergent properties of the materials discovered since the 1980s are related to the existence of electron-electron interactions which are large with respect to the kinetic energies and could not be thoroughly studied before. The…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
The breakage of a polymer chain of segments, coupled by anharmonic bonds with applied constant external tensile force is studied by means of Molecular Dynamics simulation. We show that the mean life time of the chain becomes progressively…
In the present work, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently…
We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time dependent electromagnetic…
We present an overview of the scientific opportunities that would be offered by a high-energy electron-ion collider. We discuss the relevant physics of polarized and unpolarized electron-proton collisions and of electron-nucleus collisions.…
The concept of entanglement splitting is introduced by asking whether it is possible for a party possessing half of a pure bipartite quantum state to transfer some of his entanglement with the other party to a third party. We describe the…
Entanglement engineering plays a central role in quantum-enhanced technologies, with potential physical platforms that outperform their classical counterparts. However, free electrons remain largely unexplored despite their great capacity…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
We consider the phase transition of a string with tension $\eps_1$ to a string with a smaller tension $\eps_2$. The transition proceeds through quantum tunneling, and we calculate in arbitrary number of dimensions the pre-exponential factor…
In this letter we investigate the possibility of observing macroscopic entanglement, considering realistic factors such as decoherence, particle losses, and measurements of limited precision (coarse-grained collective measurements). This…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
Considerable progress has been achieved recently in the observation of string breaking within non-Abelian Higgs models, by use of multi-channel methods allowing for broken string states. Similarly, in pure gauge theory this approach has…
Stretching dynamics of polymers in microfluidics is of particular interest for polymer scientists. As a charged polymer, a polyelectrolyte can be deformed from its coiled equilibrium configuration to an extended chain by applying uniform or…
The correlations of the electrons field-emitted from a superconductor are fully analyzed, both in space and time. It is proposed that a coincidence experiment would reveal a positive correlation between the electrons emitted in opposite…