相关论文: When a covalent bond is broken?

The quantum dynamics of quasi-one-dimensional ring with varying electron filling factor is investigated in presence of external electric field. The system is modeled within Hubbard Hamiltonian with attractive Coulomb correlation, which…

Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…

Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…

The quantum coherence of electrons can be probed by studying weak localization corrections to the conductivity. Interaction effects lead to dephasing, with electron-electron interactions being the important intrinsic mechanism. A…

Sufficient conditions for wave breaking are found for the short-pulse equation describing wave packets of few cycles on the ultra-short pulse scale. The analysis relies on the method of characteristics and conserved quantities of the…

We study two correlated electrons in a nearest neighbour tight- binding chain, with both on site and nearest neighbour interaction. Both the cases of parallel and antiparallel spins are considered. In addition to the free electron band for…

We discuss the possibility that the electron may be fractionalized in some quantum phases of matter in two or higher dimensions. We review the theory of such phases, and show that their effective theory is a $Z_2$ gauge theory. These phases…

As the possibility to decouple temporal and spatial variations of the electromagnetic field, leading to a wavelength stretching, has been recognized to be of paramount importance for practical applications, we generalize the idea of…

The mechanics of single-chain stretching and rupture are central to understanding the resilience of biological polymers and designing strong and tough soft materials such as double-network gels and multi-network elastomers. In this work, we…

In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation…

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…

Electrons move along potential or thermal gradients. In the presence of a global gradient, applied e.g. to the two terminals of a conductor, this induces electric charge and heat currents. They can also flow between two equilibrated…

Progressive damage, which eventually leads to failure, is ubiquitous in biological and synthetic polymers. The simplest case to consider is that of elastomeric materials, which can undergo large reversible deformations with negligible rate…

The forced rupture of single chemical bonds under external load is addressed. A general framework is put forward to optimally utilize the experimentally observed rupture force data for estimating the parameters of a theoretical model. As an…

An effective theory of the excited states of positronium is derived and some of its consequences are explored. At large physical separation, the binding of the electron and positron is assumed to be described completely by QED, whereas all…

Entanglement is nowadays considered as a key quantity for the understanding of correlations, transport properties, and phase transitions in composite quantum systems, and thus receives interest beyond the engineered applications in the…

Strong ($10^{10}$ V/m) electric fields capable of inducing atomic bond-breaking represent a powerful tool for surface chemistry. However, their exact effects are difficult to predict due to a lack of suitable tools to probe their associated…

Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…

For a given pure state of a composite quantum system we analyze the product of its projections onto a set of locally orthogonal separable pure states. We derive a bound for this product analogous to the entropic uncertainty relations. For…

The experimental determination of entanglement is a major goal in the quantum information field. In general the knowledge of the state is required in order to quantify its entanglement. Here we express a lower bound to the robustness of…