Coupling by charge transfer: role in bond stabilization for open-shell systems and ionic molecules and in harpooning and proton attachment processes

A variety of phenomena of apparently different nature can be compacted and described within a unifying picture by taking into account the role of the charge transfer interaction. Relevant information on this interaction is obtained by the analysis of bond stabilization in halides, oxides, sulphides and ionic dimers of rare gases. Most of this information comes from recent molecular beam experiments: when combined with the analysis of processes occurring at crossings between covalent and ionic states in alkali halides it leads to the characterization of the dependence of the charge transfer matrix element on basic physical properties of the interacting partners. The magnitude of the coupling matrix element is correlated to polarizabilities and charges. Its exponential decreasing with intermolecular distance is given in terms of ionization potentials and electron affinities, in the spirit of the study by Grice and Herschbach (Molec. Phys., 1973, 27, 159) on the long-range configuration interaction of ionic and covalent states. A proper representation is obtained both for the transition from van der Waals to chemical bonds and for the behaviour of different families of compounds, such as those of alkali halides and of rare-gas protonated systems.     

Absorption in the final state in reactions and decays in the medium

The role of strong absorption of particles in intermediate and final states has been considered. The range of applicability of phenomenological models of absorption has been studied. This model is nonuniversal. Its applicability depends on the type of interaction Hamiltonian and matrix element used. We also demonstrate that the violation of the unitarity condition can produce a qualitative error in the results. The absorption (decay) in the final state does not tend to suppress the total process probability as well as the probability of the channel corresponding to absorption. This is true for the reactions, decays and nˉ conversion in the medium.     

Mixed spin ladders with exotic ground states

We study the “mixed spin” isotropic ladder system having S=1 spins on one leg and S=1/2 spins on the other, with general-type exchange interactions between spins on neighboring rungs. A set of model Hamiltonians with exact ground states in the form of a certain matrix product wave function is obtained. We show that sufficiently strong frustration can lead to exotic singlet ground states with infinite (exponential) degeneracy. We also list a couple of rather simple models with nontrivial ground states, including a model with only bilinear exchange. Received: 2 December 1997 / Accepted: 28 January 1998     

The influence of Coulomb interaction on transport through mesoscopic two-barrier structures

We investigate the influence of the Coulomb interaction on the energy spectrum of a finite number of electrons in a geometrically confined quantum mechanical system. The spectrum is calculated numerically using the Slater determinants of the one-electron states as basis set. It is found to be dominated by the Coulomb repulsion when the system is large. Coulomb and exchange matrix elements for a given combination of four one-electron states are of the same order of magnitude. As a consequence, the energy difference between the ground states of the (N+1)- and theN-electron system is an order of magnitude smaller than each of the matrix elements, although being much larger than the separation of the one-electron energy levels. We discuss the importance of the interaction effects for the explanation of the recently observed resonant behavior of the electronic transport through quantum dots.     

Spin Operator Matrix Elements in the Superintegrable Chiral Potts Quantum Chain

We derive spin operator matrix elements between general eigenstates of the superintegrable ℤ _N -symmetric chiral Potts quantum chain of finite length. Our starting point is the extended Onsager algebra recently proposed by Baxter. For each pair of spaces (Onsager sectors) of the irreducible representations of the Onsager algebra, we calculate the spin matrix elements between the eigenstates of the Hamiltonian of the quantum chain in factorized form, up to an overall scalar factor. This factor is known for the ground state Onsager sectors. For the matrix elements between the ground states of these sectors we perform the thermodynamic limit and obtain the formula for the order parameters. For the Ising quantum chain in a transverse field (N=2 case) the factorized form for the matrix elements coincides with the corresponding expressions obtained recently by the Separation of Variables method.     

Counterexamples to the Maximal p-Norm Multiplicativity Conjecture for all p > 1

The quantum marginal problem asks what local spectra are consistent with a given spectrum of a joint state of a composite quantum system. This setting, also referred to as the question of the compatibility of local spectra, has several applications in quantum information theory. Here, we introduce the analogue of this statement for Gaussian states for any number of modes, and solve it in generality, for pure and mixed states, both concerning necessary and sufficient conditions. Formally, our result can be viewed as an analogue of the Sing-Thompson Theorem (respectively Horn’s Lemma), characterizing the relationship between main diagonal elements and singular values of a complex matrix: We find necessary and sufficient conditions for vectors (d ₁,..., d _n ) and (c ₁,..., c _n ) to be the symplectic eigenvalues and symplectic main diagonal elements of a strictly positive real matrix, respectively. More physically speaking, this result determines what local temperatures or entropies are consistent with a pure or mixed Gaussian state of several modes. We find that this result implies a solution to the problem of sharing of entanglement in pure Gaussian states and allows for estimating the global entropy of non-Gaussian states based on local measurements. Implications to the actual preparation of multi-mode continuous-variable entangled states are discussed. We compare the findings with the marginal problem for qubits, the solution of which for pure states has a strikingly similar and in fact simple form.     

The binatural orbitals of electronic transitions

The well-known natural orbitals are defined as eigenfunctions of a one-particle reduced density operator, and can be obtained from a computed density matrix by diagonalization. Similarly, in this article we define the binatural orbitals, which are obtained for a pair of wave functions by a singular value decomposition of a reduced transition density matrix. The pair of states would usually be eigenstates of the electronic Hamiltonian, and the binatural orbitals then serve as a useful tool for the analysis of the transition between these states. More generally, application to any two state functions gives important information as to how the two states differ. Some examples are shown.     

On the Distinguishability of Random Quantum States

We develop two analytic lower bounds on the probability of success p of identifying a state picked from a known ensemble of pure states: a bound based on the pairwise inner products of the states, and a bound based on the eigenvalues of their Gram matrix. We use the latter, and results from random matrix theory, to lower bound the asymptotic distinguishability of ensembles of n random quantum states in d dimensions, where n/d approaches a constant. In particular, for almost all ensembles of n states in n dimensions, p > 0.72. An application to distinguishing Boolean functions (the “oracle identification problem”) in quantum computation is given.     

Density of states in random lattices with translational invariance

We propose a random matrix approach to describe vibrations in disordered systems. The dynamical matrix M is taken in the form M = AA ^T , where A is a real random matrix. It guaranties that M is a positive definite matrix. This is necessary for mechanical stability of the system. We built matrix A on a simple cubic lattice with translational invariance and interaction between nearest neighbors. It was found that for a certain type of disorder acoustical phonons cannot propagate through the lattice and the density of states g(ω) is not zero at ω = 0. The reason is a breakdown of affine assumptions and inapplicability of the macroscopic elasticity theory. Young modulus goes to zero in the thermodynamic limit. It reminds of some properties of a granular matter at the jamming transition point. Most of the vibrations are delocalized and similar to diffusons introduced by Allen, Feldman, et al., Phil. Mag. B 79, 1715 (1999). We show how one can gradually return rigidity and phonons back to the system increasing the width of the so-called phonon gap (the region where g(ω) ∝ ω²). Above the gap the reduced density of states g(ω)/ω² shows a well-defined Boson peak which is a typical feature of glasses. Phonons cease to exist above the Boson peak and diffusons are dominating. It is in excellent agreement with recent theoretical and experimental data.     

Attempt at a gauge-theory-based explanation of the mass spectrum and number of light neutrinos

The symplectic group Sp(n/2) of invariance of flavors of n Majorana states (n is even) does not admit the existence of invariant Majorana masses. Only a specific mass matrix involving diagonal and off-diagonal elements is possible. A mass matrix as a result of spontaneous flavor- and chiral-symmetry breaking may appear here only in the case where the number of flavors is n = 6 and only together with spontaneous R- and L-symmetry violation—that is, parity violation. As a result, three light and three heavy Dirac particles (neutrinos) are present if the seesaw mechanism is operative. Special features of the observed spectrum of light neutrinos—in particular, the fact that two states are far off the third one—can be explained by simple properties of the mass matrices arising in Sp(3). The arrangement of states corresponds to an ordinary mass hierarchy. The mixing angles for physical neutrinos cannot be determined without understanding the mechanisms responsible for the formation of the charged-lepton spectrum and the weak current of Majorana states.     

Microscopic structure of <Superscript>126</Superscript>Ba in IBM terms

The yrast band of the nonaxially deformed ¹²⁶Ba nucleus is described by the Hamiltonian of the interaction boson model. Its parameters are calculated on the basis of a microscopic theory within a spherical mean field, and residual interactions that include pairing and multipole factorized forces. Each state of the yrast band is considered independently of others, allowing us to study variations in the superfluid properties of the nucleus and the quasiparticle structure of collective D phonons with spin. The calculations are performed in an expanded configuration space that includes the collective D phonon states, and noncollective states in which an additional phonon of positive parity whose spin assumes values of 0 to 6 is present along with the D phonons. It is shown that the collective Hamiltonian parameters cannot be reproduced without considering the effect of the noncollective states.     

Relationship of effective wave functions and the density matrix formalism

We investigate the relationship between the density matrix formalism and the method of describing quantum systems with wave functions pre-averaged over the thermostat states. It is shown that when fluctuations of the perturbation operator have a duration less than that of the characteristic times of variation of the isolated subsystem and the density matrix of the entire system can be represented as a direct product of the density matrix of the subsystem and the density matrix of the surrounding medium, both approaches lead to Neumann equations of the same structure. Omsk State Technical University. Translated fromIzvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 64–68, July, 1998.     

利用三粒子纠缠态建立量子隐形传态网络的探讨

利用W态纠缠源可以产生三纠缠粒子，用这些相互纠缠的粒子作为量子信道，再辅以经典信道传送Bell基联合测量信息和von Neumann测量信息，便可实现量子隐形传态网络.基于上述思想，研究了三纠缠粒子量子隐形传态网络的物理基础，得到了基于三粒子W 关键词： 量子通信 量子隐形传态 W态')" href="#">W态     

Nature of the eigenstates in the miniband of random dimer-barrier superlattices

The dc conductance, the universal quantum fluctuations and the resistance distribution are numerically investigated in dimer semiconductor superlattices by means of the transfer matrix formalism. We are interested in the GaAs/Al_x Ga _1 − xAs layers, having identical thickness, where the aluminium concentration x takes, at random, two different values, with the constraint that one of them appears only in pairs, i.e. the random dimer barrier (RDB). These systems exhibit a miniband of extended states, around a critical energy, lying to the typical structure of the dimer cell. The states close to this resonant energy consist of weakly localized states, while in band tails i.e. for negligible conductance, the states are strongly localized. This is evidence of the suppression of localization in the RDB superlattices. The nature of the transition between these two regimes is quantitatively investigated through relevant physical quantities. The model is, hence, clearly and statistically examined.     

A matrix method for the calculation of nonlocal exchange potential and spin-orbit coupling in the first-principles calculation method

Adequate treatment of exchange interaction and inclusion of spin-orbit coupling are important in obtaining reliable electronic structures of semiconductors and magnetic materials. Here, a matrix method has been derived to calculate nonlocal exchange potential and spin-orbit coupling within a muffin-tin-orbital based first-principles calculation method. Good agreement between calculated and experimental band gaps for various zinc-blende and wurtzite semiconductors demonstrated that direct calculation of nonlocal exchange potential is feasible. This method may be an improvement over the currently used LSDA  +  U or LSDA  +  GGA  +  U method, which uses an adjustable U parameter, for wide-band-gap semiconductors and magnetic materials. In this method, the use of an extended Hamiltonian matrix, which contains off-diagonal matrix elements between up- and down-spin states due to spin-orbit coupling, enables mutual adjustment of the occupation of up- and down-spin states through atomic orbitals. In contrast, in the conventional spin-polarized calculation method up- and down-spin sub-matrices are diagonalized separately. The calculated spin-orbit splitting for the triplet states at the Γ point for GaAs and ZnS are in good agreement with experimental data.     

Entropic entanglement criteria for Fermion systems

Entanglement criteria for general (pure or mixed) states of systems consisting of two identical fermions are introduced. These criteria are based on appropriate inequalities involving the entropy of the global density matrix describing the total system, on the one hand, and the entropy of the one-particle reduced density matrix, on the other hand. A majorization-related relation between these two density matrices is obtained, leading to a family of entanglement criteria based on Rényi’s entropic measure. These criteria are applied to various illustrative examples of parametrized families of mixed states. The dependence of the entanglement detection efficiency on Rényi’s entropic parameter is investigated. The extension of these criteria to systems of N identical fermions is also considered.     

Third-order diamagnetic susceptibilities of hydrogenlike atoms

We develop a method for calculating diamagnetic susceptibilities based on higher-order perturbation theory for the wave function and energy of the excited states of the hydrogen atom with degeneracy of arbitrary multiplicity. We derive analytical expressions for third-order matrix elements in the spherical states |nlm〉 with fixed principal quantum number n and magnetic quantum number m. The formulas for the susceptibilities of doubly degenerate levels are represented in the form of radical-fractional relationships containing polynomials in the principal quantum number. We establish the existence of a monotonic interdependence between the absolute values of susceptibilities of the first three orders. We also present the results of numerical calculations for the states with n⩽6 and m⩽3 mixed by the field. Finally, for Rydberg states with large n and small m we detect the existence of a discontinuity in the interdependence of the susceptibilities at the boundary between the doublet and equidistant parts of the spectrum of diamagnetic sublevels with opposite parities. Zh. éksp. Teor. Fiz. 116, 838–857 (September 1999)     

一维长程关联无序系统中的电子态

利用傅里叶滤波法在一维Anderson无序系统中产生了具有幂律谱密度公式s(q)∝q^-p形式的长程关联随机能量序列，并利用传输矩阵方法计算了系统中引入了长程关联后的局域长度，同时应用负本征值理论对系统中的电子态密度进行了分析，并分别把计算结果与系统中不具有长程关联时的局域长度与电子态密度进行了比较.结果表明，长程幂律关联的引入对电子态的性质产生了很大的影响，当关联指数p≥2.0时，在系统能带中心范围内发生了部分局域态向退局域态的转变，而同时电子态密度也发生了很大的变化，出现了六个范霍夫奇点，系统的能带范围也相应地得到展宽. 关键词： 无序系统 长程关联 局域长度 电子态密度     

Pure operations and measurements

States of a quantum system may be influenced by an external intervention. FollowingHaag andKastler, such a transformation of states is called an operation, and is called pure if it transforms pure states into pure states. Operations are discussed here under the assumption that they are caused by interactions with another system (apparatus), described by aS matrix. Pure operations are then shown to correspond, with one exception, to operatorsA with norm smaller than one. The Hermitean operatorsF=A*A represent quantum effects as defined axiomatically byLudwig. The particular case of local operations in quantum field theory is also investigated.Supported in part by the Deutsche Forschungsgemeinschaft.