An investigation of the two electron chemical bond calculating energy expectation values from density matrix partitionings. II. The heteronuclear case HeH+

1978 ◽  
Vol 30 (1) ◽  
pp. 41-51 ◽  
Author(s):  
Werner Butscher ◽  
Hans-Herbert Schmidtke
2002 ◽  
Vol 116 (8) ◽  
pp. 3184-3193 ◽  
Author(s):  
Hartmut L. Schmider ◽  
Axel D. Becke
Keyword(s):  

1996 ◽  
Vol 10 (21) ◽  
pp. 1035-1041
Author(s):  
L. DE FALCO ◽  
R. MIGNANI ◽  
R. SCIPIONI

We introduce a generalized Fock space for a recently proposed operatorial deformation of the Heisenberg-Weyl (HW) algebra, aimed at describing statistics different from the Bose or Fermi ones. The new Fock space is obtained by the tensor product of the usual Fock space and the space spanned by the eigenstates of the deformation operator ĝ. We prove a “statistical Ehrenfest-like theorem”, stating that the expectation values of the ladder operators of the generalized HW algebra — taken in the ĝ-subspace — are creation and annihilation operators defined in the usual Fock space and obeying the ordinary statistics, according to the ĝ-eigenvalues. Moreover, such a “statistics” operator ĝ can be regarded as the generator of a boson-fermion superselection rule. As a consequence, the generalized Fock space decomposes into incoherent sectors, and therefore one gets a density matrix diagonal in the ĝ eigenstates. This leads, under suitable conditions, to the possibility of continuously interpolating between different statistics. In particular, it is necessary to assume a nonstandard Liouville-Von Neumann equation for the density matrix, of the type already considered e.g. in the framework of quantum gravity. It is also preliminarily shown that our formalism leads in a natural way — due to the very properties of the operator ĝ — to a grading of the HW algebra, and therefore to a supersymmetrical scheme.


2015 ◽  
Vol 17 (47) ◽  
pp. 31558-31565 ◽  
Author(s):  
Szilvia Nagy ◽  
János Pipek

A highly economic prediction method for fine resolution wavelet coefficients of wave functions and energy expectation values is presented.


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