相关论文: Maximally valent orbitals in systems with non-idea…

We derive the general form of a master equation describing the interaction of an arbitrary multipartite quantum system, consisting of a set of subsystems, with an environment, consisting of a large number of sub-envirobments. Each subsystem…

We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin…

A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…

The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…

Pair spin-orbit interaction can emerge in strongly-interacting systems characterized by a large spin-orbit coupling. Here we study the role of this interaction in stabilizing ordered and unconventional superconducting phases. We find that,…

The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…

An estimate on the number of distinct relative periodic orbits around a stable relative equilibrium in a Hamiltonian system with continuous symmetry is given. This result constitutes a generalization to the Hamiltonian symmetric framework…

We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…

In this paper we present both the classical and quantum periodic-orbits of a neutral spinning particle constrained in two-dimensional central-potentials with a cylindrically symmetric electric-field in addition which leads to an effective…

We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…

The purpose of this paper is to apply deformation quantization to the study of the coadjoint orbit method in the case of real reductive groups. We first prove some general results on the existence of equivariant deformation quantization of…

Intraatomic orbital hybridization and interatomic bond formation are the two fundamental processes when real atoms are condensed to form matter. Artificial atoms mimic real atoms by demonstrating discrete energy levels attributable to…

Originally, the Hubbard model has been derived for describing the behaviour of strongly-correlated electrons in solids. However, since over a decade now, variations of it are also routinely being implemented with ultracold atoms in optical…

Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…

Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In…

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…

A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…

A necessary and sufficient condition for the maximal entanglement of bipartite nonorthogonal pure states is found. The condition is applied to the maximal entanglement of coherent states. Some new classes of maximally entangled coherent…

We show that bipartite entanglements involving non-orthogonal states are {\it necessarily nonmaximally} entangled, however {\it small} the non-orthogonality may be. How the deviation from maximal entanglement is related to nonorthogonality…

Self-interactions and interaction with the environment tend to push quantum systems toward states of maximal entanglement. This is a definition of decoherence. We argue that these maximally entangled states fall into the well-defined…