Hamiltonian formalism

Generalizing Newton s equations of motion, Lagrange s equations also set the time rate of change of momenta p equal to forces Q. Hamilton recognized that these generalized momenta could replace the time derivatives q as fundamental variables of the theory. This is most directly accomplished by a Legendre transformation, as described in the following subsection. 

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An Extended (Sufficiency) Criterion for the Vanishing of the Tensorial Field Observability of Molecular States in a Hamiltonian Formalism An Interpretation Lagrangeans in Phase-Modulus Formalism A. Background to the Nonrelativistic and Relativistic Cases Nonreladvistic Electron... 

To improve the latter a number of 0 N) methods have been recently proposed but practically all of them exploit Hamiltonian formalism. However, in Refs. 4,5 the locally self-consistent multiple scattering (LSMS) method based on the real space multiple scattering theory has been outlined, and in Ref. 6 its central idea in the form of the local interaction zone (LIZ) was incorporated into the Green s function technique, leading to the locally self-consistent Green s function method (LSGF). 

For the evaluation of magnetically split Mossbauer spectra within the spin-Hamiltonian formalism, the purely -dependent Hamiltonian must be extended by an appropriate... 

The spin-Hamiltonian formalism is a crutch in the sense that it is a parameterized theory, but it provides a common theoretical frame for the various experimental techniques with a minimum number of adjustable parameters that describe the essential physics of the system under investigation. Even more important is the fact that the same parameters can be derived relatively easily from quantum chemical calculations. Therefore, theoreticians appreciate the concept as a convenient place to rest in the analysis of experimental data by theoretical means [123, 124]. 

Blinc R (2007) Order and Disorder in Perovskites and Relaxor Ferroelectrics. 124 51-67 Boca R (2005) Magnetic Parameters and Magnetic Functions in Mononuclear Complexes Beyond the Spin-Hamiltonian Formalism 117 1-268 Bohrer D, see Schetinger MRC (2003) 104 99-138 Bonnet S, see Baranoff E (2007) 123 41-78... 

The titration coordinates evolve along with the dynamics of the conformational degrees of freedom, r, in simulations with GB implicit solvent models [37, 57], An extended Hamiltonian formalism, in analogy to the A dynamics technique developed for free energy calculations [50], is used to propagate the titration coordinates. The deprotonated and protonated states are those, for which the A value is approximately 1 or 0 (end-point states), respectively. Thus, in contrast to the acidostat method, where A represents the extent of deprotonation, is estimated from the relative occupancy of the states with A 1 (see later discussions). The extended Hamiltonian in the CPHMD method is a sum of the following terms [42],... 

In the early 1990s a few classical semimoleculai and molecular models of electron transfer reactions involving bond breaking appeared in the literature. A quantum mechanical treatment of a unified mr el of electrochemical electron and ion transfer reactions involving bond breaking was put forward by Schmickler using Anderson-Newns Hamiltonian formalism (see Section V.2). 

Feuchtwang, T. E. (1979). Tunneling theory without the transfer Hamiltonian formalism V. A theory of inelastic electron tunneling spectroscopy. Phy.s. Rev. B 20, 430-455, and references therein. 

We recall that the effective Hamiltonian formalism considers a model space Mo together with a target space M,... 

Note that all the above expressions characterize the effective Hamiltonian formalism per se, and are independent of a particular form of the wave operator U. Indeed, this formalism can be exploited directly, without any cluster Ansatz for the wave operator U (see Ref. [75]). We also see that by relying on the intermediate normalization, we can easily carry out the SU-Ansatz-based cluster analysis We only have to transform the relevant set of states into the form given by Eq. (16) and employ the SU CC Ansatz,... 

Ignoring the other perturbations which determine the energy level structure of the ground state, and hence details of the ESR experiment, the results of the experiment for the present purposes are conventionally summarized by the spin Hamiltonian formalism. In simplest form we have... 

This new formalism, known as spin-Hamiltonian formalism, does not contain the L operator, which would require more laborious calculations. Its effects are parametrically included in the g tensor, which would pass from ellipsoidal to spherical in the absence of orbital angular momentum. 

Such splitting is called zero field splitting and indicated as ZFS. It adds up to the Zeeman energy. In the spin-Hamiltonian formalism, i.e. when the effects of the orbital angular momentum are parameterized, it is indicated as... 

In the presence of weak noise there is a finite probability of noise-induced transitions between the chaotic attractor and the stable limit cycle. In Fig. 14 the filled circles show the intersections of one of the real escape trajectories with the given Poincare section. The following intuitive escape scenario can be expected in the Hamiltonian formalism. Let us consider first the escape of the system from the basin of attraction of a stable limit cycle that is bounded by an saddle cycle. In general, escape occurs along a single optimal trajectory qovt(t) connecting the two limit cycles. 

The trajectory q pl (t) is determined by minimizing S in (20) on the set of all classical deterministic trajectories determined by the Hamiltonian H (37), that start on a stable limit cycle as t — —oo and terminate on a saddle cycle as t > oo. That is, qopt(t) is a heteroclinic trajectory of the system (37) with minimum action, where the minimum is understood in the sense indicated, and the escape probability assumes the form P exp( S/D). We note that the existence of optimal escape trajectories and the validity of the Hamiltonian formalism have been confirmed experimentally for a number of nonchaotic systems (see Refs. 62, 95, 112, 132, and 172 and references cited therein). 

It is clear that all of the escape trajectory from the Lorenz attractor lies on the attractor itself. The role of the fluctuations is, first, to bring the trajectory to a seldom-visited area in the neighborhood of the saddle cycle L, and then to induce a crossing of the cycle L. So we may conclude that the role of the fluctuations is different in this case, and the possibility of applying the Hamiltonian formalism will require a more detailed analysis of the crossing process. 

As mentioned above, KSH used Bardeen s transfer Hamiltonian formalism (29) an interaction potential transferred electrons from initial states on one side of... 

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