A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method to achieve chemical accuracy for a wide range of systems, including the difficult Cr$_{2}$ dimer. In addition our method also allows efficient calculation of excited state energies, for which we illustrate with benchmark results for the excited states of C$_{2}$.Comment: 4 pages, 2 figure

Magnetic ground state of pyrochlore oxides close to metal-insulator boundary probed by muon spin rotation

Magnetism of ruthernium pyrochlore oxides A2Ru2O7 (A = Hg, Cd, Ca), whose electronic properties within a localized ion picture are characterized by non-degenerate t2g orbitals (Ru5+, 4d3) and thereby subject to geometrical frustration, has been investigated by muon spin rotation/relaxation (muSR) technique. The A cation (mostly divalent) was varied to examine the effect of covalency (Hg > Cd > Ca) on their electronic property. In a sample with A = Hg that exhibits a clear metal-insulator (MI) transition below >> 100 K (which is associated with a weak structural transition), a nearly commensurate magnetic order is observed to develop in accordance with the MI transition. Meanwhile, in the case of A = Cd where the MI transition is suppressed to the level of small anomaly in the resistivity, the local field distribution probed by muon indicates emergence of a certain magnetic inhomogeneity below {\guillemotright} 30 K. Moreover, in Ca2Ru2O7 that remains metallic, we find a highly inhomogeneous local magnetism below >>25 K that comes from randomly oriented Ru moments and thus described as a "frozen spin liquid" state. The systematic trend of increasing randomness and itinerant character with decreasing covalency suggests close relationship between these two characters. As a reference for the effect of orbital degeneracy and associated Jahn-Teller instability, we examine a tetravalent ruthernium pyrochlore, Tl2Ru2O7 (Ru4+, 4d4), where the result of muSR indicates a non-magnetic ground state that is consistent with the formation of the Haldane chains suggested by neutron diffraction experiment.Comment: 12 pages, 13 figure