Numerically exact and approximate determination of energy eigenvalues for antiferromagnetic molecules using irreducible tensor operators and general point-group symmetries

Abstract

For small-enough quantum systems numerical exact and complete diagonalization of the Hamiltonian enables one to evaluate and discuss all static, dynamic, and thermodynamic properties. In this article we consider Heisenberg spin systems and extend the range of applicability of the exact diagonalization method by showing how the irreducible tensor operator technique can be combined with an unrestricted use of general point-group symmetries. We also present ideas on how to use spin-rotational and point-group symmetries in order to obtain approximate spectra.