Hermitian matrix characterized

If we restrict ourselves to the case of a hermitian U(ia), the vanishing of this commutator implies that the /S-matrix element between any two states characterized by two different eigenvalues of the (hermitian) operator U(ia) must vanish. Thus, for example, positronium in a triplet 8 state cannot decay into two photons. (Note that since U(it) anticommutes with P, the total momentum of the states under consideration must vanish.) Equation (11-294) when written in the form... 

M. Rosina, (a) Direct variational calculation of the two-body density matrix (b) On the unique representation of the two-body density matrices corresponding to the AGP wave function (c) The characterization of the exposed points of a convex set bounded by matrix nonnegativity conditions (d) Hermitian operator method for calculations within the particle-hole space in Reduced Density Operators with Applications to Physical and Chemical Systems—II (R. M. Erdahl, ed.), Queen s Papers in Pure and Applied Mathematics No. 40, Queen s University, Kingston, Ontario, 1974, (a) p. 40, (b) p. 50, (c) p. 57, (d) p. 126. 

For systems with high symmetry, in particular for atoms, symmetry properties can be used to reduce the matrix of the //-electron Hamiltonian to separate noninteracting blocks characterized by global symmetry quantum numbers. A particular method will be outlined here [263], to complete the discussion of basis-set expansions. A symmetry-adapted function is defined by 0 = 04>, where O is an Hermitian projection operator (O2 = O) that characterizes a particular irreducible representation of the symmetry group of the electronic Hamiltonian. Thus H commutes with O. This implies the turnover rule (0 > II 0 >) = (), which removes the projection operator from one side of the matrix element. Since the expansion of OT may run to many individual terms, this can greatly simplify formulas and computing algorithms. Matrix elements (0/x H ) simplify to (4 H v) or... 

E and are the energy and the width of the useful part of the continuum (doorway state) [22, 33]. The two-dimensional non-Hermitian effective Hamiltonian (30) is the simplest matrix representation linking the microscopic level characterized by the complex energy E — iFc/2 to the macroscopic level of interest (the resonance). In Eq. (30), the energy of the resonance El is real. We will see below that if the resonance is weakly coupled to the microscopic level (AE F ), the complex part of energy can be uncovered by... 

Expression (84) defines a Hermitian Hamiltonian. A possible choice for IP is obviously the des Cloizeaux effective Hamiltonian or some of its generalizations investigated in Section II. A. With this choice, the E of (84) remain exact energies of the original exact Hamiltonian H. But other choices are possible for W that also may be characterized by its matrix elements. The best pseudo-Hamiltonian is now obtained by minimizing the distance... 

There is a separate solution corresponding to each possible incoming channel, and the solution is characterized at long range by the S-matrix with elements Sji. The S-matrix is an A open x A open complex symmetric matrix, where A open is the number of open channels. It is unitary, that is, SS = I, where indicates the Hermitian conjugate and / is a unit matrix. If the physical problem is factorized into separate sets of coupled equations for different symmetries (such as total angular momentum or parity), there is a separate S-matrix for each symmetry. All properties that correspond to completed collisions, such as elastic and inelastic integral and differential cross-sections, can be written in terms of S-matrices. 

Secondly, we note that the density matrix may become singular. is a Hermitian, positive semidefinite matrix and - as mentioned above - its eigenvalues, called natural weights, characterize the importance of the corresponding natural orbital. A zero eigenvalue occurs if there is a natural orbital (i.e., a linear combination of the single-particle functions) that does not contribute to the MCTDH wave function. Its time evolution may thus be modified by replacing with p( )... 

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