Heisenberg Hamiltonian

One recognizes here the expression of a magnetic or Heisenberg Hamiltonian. Heisenberg Hamiltonians were first proposed as phenomenological Hamiltonians and used to tjjg spectroscopic splittings between the... 

A classical Hamiltonian is obtained from the spectroscopic fitting Hamiltonian by a method that has come to be known as the Heisenberg correspondence [46], because it is closely related to the teclmiques used by Heisenberg in fabricating the fomi of quantum mechanics known as matrix mechanics. 

MMVB is a hybrid force field, which uses MM to treat the unreactive molecular framework, combined with a valence bond (VB) approach to treat the reactive part. The MM part uses the MM2 force field [58], which is well adapted for organic molecules. The VB part uses a parametrized Heisenberg spin Hamiltonian, which can be illustrated by considering a two orbital, two electron description of a sigma bond described by the VB determinants... 

To facilitate the derivation we shall assume that we are in the Heisenberg picture and dealing with a time-independent hamiltonian, i.e., H(t) — 27(0) = 27, in which case Heisenberg operators at different times are related by the equation... 

We shall take the Heisenberg and Schrodinger pictures to coincide at time 7 = 0. We next correlate with the complete hamiltonian 27(0) (i.e., the total hamiltonian in the Heisenberg picture at time 1 = 0, which by the above convention is also the total hamiltonian in the Schrodinger picture) an unperturbed hamiltonian 27o(0). We shall write... 

Assume that there exists a unitary operator U(it) which maps the Heisenberg operator Q(t) at time t into the operator (—<). Assume further that this mapping has the property of leaving the hamiltonian invariant, i.e., that U(it)SU(it)" 1 = H. Consider then the equation satisfied by the transformed operator... 

Polymetallic systems are magnetically coupled. The magnetic coupling in the simple Heisenberg model can be described by the following Hamiltonian (38-40) ... 

A priori, one might have expected a [3Fe-4S] center to give a particularly simple EPR spectrum. Contrary to what was suggested in Ref. (13), the electronic structure of this cluster, which possess three ferric sites, is not liable to be complicated by valence delocalization phenomena, so that the intersite interactions can be described by the Heisenberg Hamiltonian ... 

In this equation, H, the Hamiltonian operator, is defined by H = — (h2/8mir2)V2 + V, where h is Planck s constant (6.6 10 34 Joules), m is the particle s mass, V2 is the sum of the partial second derivative with x,y, and z, and V is the potential energy of the system. As such, the Hamiltonian operator is the sum of the kinetic energy operator and the potential energy operator. (Recall that an operator is a mathematical expression which manipulates the function that follows it in a certain way. For example, the operator d/dx placed before a function differentiates that function with respect to x.) E represents the total energy of the system and is a number, not an operator. It contains all the information within the limits of the Heisenberg uncertainty principle, which states that the exact position and velocity of a microscopic particle cannot be determined simultaneously. Therefore, the information provided by Tint) is in terms of probability I/2 () is the probability of finding the particle between x and x + dx, at time t. 

The competition between these two terms produces a large variety of electronic structures in molecular systems. The condition l U favors itinerant metallic states, whereas the condition t stabilizes localized insulating states. In the latter case, the Hubbard Hamiltonian is reduced to the Heisenberg Hamiltonian... 

The functions fk and are the counterparts of the so-called destruction (annihilation) and creation operators in the Heisenberg-Dirac picture. It is noted in anticipation that these operators occur as the solutions a,k(t) = lulkt of the Hamiltonian equation... 

Equation (31) is known as Heisenberg s equation of motion and is the quantum-mechanical analogue of the classical equation (17). The commutator of two quantum-mechanical operators multiplied by 2mfh) is the analogue of the classical Poisson bracket. In quantum mechanics a dynamical quantity whose operator commutes with the Hamiltonian, [A, H] = 0, is a constant of the motion. 

Our approach is based on a systematic semiclassical study of the Dirac equation. After separating particles and anti-particles to arbitrary powers in h, a semiclassical expansion of the quantum dynamics in the Heisenberg picture is developed. To leading order this method produces classical spin-orbit dynamics for particles and anti-particles, respectively, that coincide with the findings of Rubinow and Keller Hamiltonian relativistic (anti-) particles drive a spin precession along their trajectories. A modification of that method leads to a semiclassical equivalent of the Foldy-Wouthuysen transformation resulting in relativistic quantum Hamiltonians with spin-orbit coupling. 

The classical motion corresponding to the quantum dynamics generated by the Dirac-Hamiltonian (2) can most conveniently be obtained by considering the limit h — 0 in the Heisenberg picture Consider an operator B that is a Weyl quantisation of some symbol (see (Dimassi and Sjostrand, 1999))... 

As a simple model, we confine our attention just to a single mode Ha(t) of the Hamiltonian (23). Note that neither any instantaneous eigenstate of Ha(t) is an exact quantum state nor e-/3ii W is a density operator. To calculate the thermal expectation value of an operator A, one needs either the Heisenberg operator Ah or the density operator pa(t) = UapaUa Now we use the time-dependent creation and annihilation operators (24), invariant operators, to construct the Fock space. 

Much attention has been paid to Monte Carlo simulations of magnetic ordering, and its variation with temperature. Such models assume a particular form for the magnetic interactions, e.g. the Ising or Heisenberg Hamiltonian (see e.g. Binder... 

Various predictive methods based on molecular graphs of Jt-systems as described in Section 3 have been critically compared by Klein (Klein et al., 1989) and can be extended to more quantitative treatments. In principle, the effective exchange integrals /ab in the Heisenberg Hamiltonian (4) for the interaction of localized electron spins at sites a and b are calculated as the difference in energies of the high-spin and low-spin states. It was Hoffmann who first tried to calculate the dependence of the M—L—M bond... 

Fd n can be studied in two oxidation states. In the oxidized state the cluster has electronic spin S = H. This spin results fiom antiferromagnetic coupling of three high-spin ferric (Si = 2 = S3 = 5H) iron sites. The magnetic hyperfine parameters obtained from an analysis of the low tempo ture MSssbauer spectra have been analyzed (18) in the frmiework of the Heisenberg Hamiltonian. 

Following the common approach in relativistic field theory, which aims at a manifestly covariant representation of the dynamics inherent in the field operators, so far all quantities have been introduced in the Heisenberg picture. To develop the framework of relativistic DFT, however, it is common practice to transform to the Schrodinger picture, so that the relativistic theory can be formulated in close analogy to its nonrelativistic limit. As usual we choose the two pictures to coincide at = 0. Once the field operators in the Schroodinger-picture have been identified via j/5 (x) = tj/(x, = 0), etc, the Hamiltonians He,s, Hy s and are immediately obtained in terms of the Schrodinger-picture field operators. 

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