Nonlocalization

The higher-order bulk contribution to the nonlmear response arises, as just mentioned, from a spatially nonlocal response in which the induced nonlinear polarization does not depend solely on the value of the fiindamental electric field at the same point. To leading order, we may represent these non-local tenns as bemg proportional to a nonlinear response incorporating a first spatial derivative of the fiindamental electric field. Such tenns conespond in the microscopic theory to the inclusion of electric-quadnipole and magnetic-dipole contributions. The fonn of these bulk contributions may be derived on the basis of synnnetry considerations. As an example of a frequently encountered situation, we indicate here the non-local polarization for SFIG in a cubic material excited by a plane wave (co) ... 

The pseudopotential is derived from an all-electron SIC-LDA atomic potential. The relaxation correction takes into account the relaxation of the electronic system upon the excitation of an electron [44]- The authors speculate that ... the ability of the SIRC potential to produce considerably better band structures than DFT-LDA may reflect an extra nonlocality in the SIRC pseudopotential, related to the nonlocality or orbital dependence in the SIC all-electron potential. In addition, it may mimic some of the energy and the non-local space dependence of the self-energy operator occurring in the GW approximation of the electronic many body problem [45]. 

In the full quantum mechanical picture, the evolving wavepackets are delocalized functions, representing the probability of finding the nuclei at a particular point in space. This representation is unsuitable for direct dynamics as it is necessary to know the potential surface over a region of space at each point in time. Fortunately, there are approximate formulations based on trajectories in phase space, which will be discussed below. These local representations, so-called as only a portion of the FES is examined at each point in time, have a classical flavor. The delocalized and nonlocal nature of the full solution of the Schtddinger equation should, however, be kept in mind. 

Importantly, this term is a derivative (nonlocal) operator on the nuclear coordinate space. 

In a diabatic representation, the electronic wave functions are no longer eigenfunctions of the electronic Hamiltonian. The aim is instead that the functions are so chosen that the (nonlocal) non-adiabatic coupling operator matrix, A in Eq. (52), vanishes, and the couplings are represented by (local) potential operators. The nuclear Schrddinger equation is then written... 

Maurits, N.M., Fraaije, J.G.E.M. Mesoscopic dynamics of copolymer melts from density dynamics to external potential dynamics using nonlocal kinetic coupling. J. Chem. Phys. 107 (1997) 5879-5889. 

In LN, the bonded interactions are treated by the approximate linearization, and the local nonbonded interactions, as well as the nonlocal interactions, are treated by constant extrapolation over longer intervals Atm and At, respectively). We define the integers fci,fc2 > 1 by their relation to the different timesteps as Atm — At and At = 2 Atm- This extrapolation as used in LN contrasts the modern impulse MTS methods which only add the contribution of the slow forces at the time of their evaluation. The impulse treatment makes the methods symplectic, but limits the outermost timestep due to resonance (see figures comparing LN to impulse-MTS behavior as the outer timestep is increased in [88]). In fact, the early versions of MTS methods for MD relied on extrapolation and were abandoned because of a notable energy drift. This drift is avoided by the phenomenological, stochastic terms in LN. 

Polarons of Molecular Crystal Model by Nonlocal Dynamical Coherent Potential Method... 

The present paper is devoted to the theoretical formulation and numerical implementation of the NDCPA. The dynamical CPA is a one-site approximation in which variation of a site local environment (due to the presence, for example, of phonons with dispersion) is ignored. It is known from the coherent potential theory for disordered solids [21], that one can account in some extension the variation of a site local environment through an introduction of a nonlocal cohcn-cnt potential which depends on the difference between site... 

We shall consider an equilibrium problem with a constitutive law corresponding to a creep, in particular, the strain and integrated stress tensor components (IT ), ay(lT ) will depend on = (lT, w ), where (lT, w ) are connected with (IT, w) by (3.1). In this case, the equilibrium equations will be nonlocal with respect to t. 

In this section we derive a nonpenetration condition between crack faces for inclined cracks in plates and discuss the equilibrium problem. As it turns out, the nonpenetration condition for inclined cracks is of nonlocal character. This means that by writing the condition at a fixed point we have to take into account the displacement values both at the point and at the other point chosen at the opposite crack face. As a corollary of this fact, the equilibrium equations hold only in a domain located outside the crack surface projection on the mid-surface of the plate. This section follows the papers (Khludnev, 1997b Kovtunenko et ah, 1998). 

Thus, the mutual nonpenetration condition between the crack faces is described by the inequalities (3.173), (3.176). The inequalities have a nonlocal character in particular, they contain values of the functions both at the point X and the point y = Px moreover the last values (i.e. at the point y = Px) are taken at the opposite crack faces. 

Demkowicz L., Oden J.T. (1982) On some existence results in contact problems with nonlocal friction. Nonlinear Anal. Theory, Meth. and Appl. 6 (10), 1075-1093. 

As is to be expected, inherent disorder has an effect on electronic and optical properties of amorphous semiconductors providing for distinct differences between them and the crystalline semiconductors. The inherent disorder provides for localized as well as nonlocalized states within the same band such that a critical energy, can be defined by distinguishing the two types of states (4). At E = E, the mean free path of the electron is on the order of the interatomic distance and the wave function fluctuates randomly such that the quantum number, k, is no longer vaHd. For E < E the wave functions are localized and for E > E they are nonlocalized. For E > E the motion of the electron is diffusive and the extended state mobiHty is approximately 10 cm /sV. For U <, conduction takes place by hopping from one localized site to the next. Hence, at U =, )J. goes through a... 

Except for the nonlocal last term in the exponent, this expression is recognized as the average of the one-dimensional quantum partition function over the static configurations of the bath. This formula without the last term has been used by Dakhnovskii and Nefedova [1991] to handle a bath of classical anharmonic oscillators. The integral over q was evaluated with the method of steepest descents leading to the most favorable bath configuration. 

Substituting (5.34) and (5.35) for (5.8) and dropping in Z the constant partition function of unperturbed harmonic oscillator we get the nonlocal effective action derived by Feynman (see also Caldeira and Leggett [1983]),... 

A disadvantage of the two-state methods is that modelling of a real potential energy surface (PES) by a TLS cannot always been done. Moreover, this truncated treatment does not cover the high-temperature regime since the truncation scheme does not hold at T> coq. With the assumption that transition is incoherent, similar approximations can be worked out immediately from the nonlocal effective action, as shown in Sethna [1981] and Chakraborty et al. [1988] for T = 0, and in Gillan [1987] for the classical heat bath. 

This approximation is not valid, say, for the ohmic case, when the bath spectrum contains too many low-frequency oscillators. The nonlocal kernel falls off according to a power law, and kink interacts with antikink even for large time separations. We assume here that the kernel falls off sufficiently fast. This requirement also provides convergence of the Franck-Condon factor, and it is fulfilled in most cases relevant for chemical reactions. 

The contribution F is computed in a nonlocal manner by employing the concept of smoothed density [49], p(r), i.e., the density obtained by averaging the local density with a weight function W(r)... 

Numerical solution of Eq. (51) was carried out for a nonlocal effective Hamiltonian as well as for the approximated local Hamiltonian obtained by applying a gradient expansion. It was demonstrated that the nonlocal effective Hamiltonian represents quite well the lateral variation of the film density distribution. The results obtained showed also that the film behavior on the inhomogeneous substrate depends crucially on the temperature regime. Note that the film exhibits different wetting temperatures on both parts of the surface. For chemical potential below the bulk coexistence value the film thickness on both parts of the surface tends to appropriate assymptotic values at x cx) and obeys the power law x. Such a behavior of the film thickness is a consequence of van der Waals tails. The above result is valid when both parts of the surface exhibit either continuous (critical) or first-order wetting. 

In this part we consider the effective hamiltonian H coul ideal loc nonloc simplified fOHU =... 

P. D Ambra. Numerical simulation of polyhedral crystal growth based on a mathematical model arising from nonlocal thermomechanics. Contin Mech Thermodyn 9 91, 1997. 

Nonlocal density gradient corrections (GC)-local spin density (LDA) approximation. 

The pseudopotential density-functional technique is used to calculate total energies, forces on atoms and stress tensors as described in Ref. 13 and implemented in the computer code CASTEP. CASTEP uses a plane-wave basis set to expand wave-functions and a preconditioned conjugate gradient scheme to solve the density-functional theory (DFT) equations iteratively. Brillouin zone integration is carried out via the special points scheme by Monkhorst and Pack. The nonlocal pseudopotentials in Kleynman-Bylander form were optimized in order to achieve the best convergence with respect to the basis set size. 5... 

J.S. Lin, A. Qteish, M.C. Payne, and V. Heine, Optimized and transferable nonlocal separable ab initio... 

As should have been made plausible by the above discussion, symbolic dynamics provides an intuitive conceptual bridge between continuous and discrete dynamical systems. On the one hand, except for the fact that the coarse-grained discrete dynamics of symbolic systems is typically nonlocal in character (see the following section), symbolic dynamical systems are essentially CA-in-disguise. On the other hand, by exploiting the fundamental CA property of continuity in the Cantor-set topology under the metric defined by equation 4.49, real-valued representations of CA dynamics may be readily obtained. We discuss these two alternative points of... 

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