Symmetry of the Hamiltonian and its consequences

In conclusion, just as the IBM, the FDSM contains, for each low energy collective mode, a dynamical symmetry. For no broken pairs, some of the FDSM symmetries correspond to those experimentally known and studied previouly by the IBM. Thus all the IBM dynamical symmetries are recovered. In addition, as a natural consequence of the Hamiltonian, the model describes also the coupling of unpaired particles to such modes. Furthermore, since the model is fully microscopic, its parameters are calculable from effective nucleon-nucleon interactions. The uncanny resemblance of these preliminary results to well-established phenomenology leads us to speculate that fermion dynamical symmetries in nuclear structure may be far more pervasive than has commonly been supposed. 

Previous work has not investigated if commutation relations are conserved upon transformation to effective operators. Many important consequences emerge from particular commutation relations, for example, the equivalence between the dipole length and dipole velocity forms for transition moments follows from the commutation relation between the position and Hamiltonian operators. Hence, it is of interest to determine if these consequences also apply to effective operators. In particular, commutation relations involving constants of the motion are of central importance since these operators are associated with fundamental symmetries of the system. Effective operator definitions are especially useful... 

It follows that, if Q = 0, the expectation values of H and H are the same the energy is invariant to the particle-hole transformation. Moreover, many-electron states of the corresponding positive and negative ions of the molecule are in a one-to-one correspondance, their energy difference is determined by 2 Q. The corresponding electron affinites and ionization potentials have the same absolute value. These are the most important consequences of the particle-hole symmetry of the PPP Hamiltonian for alternant hydrocarbons. Unfortunately, this symmetry cannot be generalized to more sophisticated Hamiltonians which will be discussed in the forthcoming sections. 

We have not mentioned open shells of electrons in our general considerations but then we have not specifically mentioned closed shells either. Certainly our examples are all closed shell but this choice simply reflects our main area of interest valence theory. The derivations and considerations of constraints in the opening sections are independent of the numbers of electrons involved in the system and, in particular, are independent of the magnetic properties of the molecules concerned simply because the spin variable does not occur in our approximate Hamiltonian. Nevertheless, it is traditional to treat open and closed shells of electrons by separate techniques and it is of some interest to investigate the consequences of this dichotomy. The independent-electron model (UHF - no symmetry constraints) is the simplest one to investigate we give below an abbreviated discussion. 

After the energy is expressed as a functional of the 2-RDM, a systematic hierarchy of V-representabihty constraints, known as p-positivity conditions, is derived [17]. We develop the details of the 2-positivity, 3-positivity, and partial 3-positivity conditions [21, 27, 34, 33]. In Section II.E the formal solution of V-representability for the 2-RDM is presented through a convex set of two-particle reduced Hamiltonian matrices [7, 21]. It is shown that the positivity conditions correspond to certain classes of reduced Hamiltonian matrices, and consequently, they are exact for certain classes of Hamiltonian operators at any interaction strength. In Section II.F the size of the 2-RDM is reduced through the use of spin and spatial symmetries [32, 34], and in Section II.G the variational 2-RDM method is extended to open-shell molecules [35]. 

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