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The dimerization energies of two M2+ to give M42+ (M = S, Se) were calcd. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlat ...
We investigate the effect of Dzyaloshinskii-Moriya (DM) interactions on torque measurements of quantum magnets with magnetization plateaux in the context of a frustrated spin-1/2 ladder. Using extensive DMRG simulations, we show that the DM contribution to ...
The numerical solution of linear systems with certain tensor product structures is considered. Such structures arise, for example, from the finite element discretization of a linear PDE on a d-dimensional hypercube. Linear systems with tensor product struc ...
Society for Industrial and Applied Mathematics2009
In a posteriori error analysis of reduced basis approximations to affinely parametrized partial differential equations, the construction of lower bounds for the coercivity and inf-sup stability constants is essential. In [Huynh et al., C. R. Acad. Sci. Par ...
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in re ...
We introduce a new semi-orthogonal complex wavelet basis of L2(R2 ). The basis functions are associated to the complex gradient-Laplace operator, which plays a central role in image processing. We define analytically a single- ...
Eight sesquiterpenes, four stilbene derivs. along with two lignans have been isolated from lipophilic fraction of stems of Dendrobium moniliforme (Orchidaceae). Among the eight sesquiterpenes, one allo-aromadendrane-type (I) and four picrotoxane-type sesqu ...
