Efficient parallel multiplication of sparse matrices is key to enabling many large-scale calculations. This article presents the DBCSR (Distributed Block Compressed Sparse Row) library for scalable sparse matrix-matrix multiplication and its use in the CP2K program for linear-scaling quantum-chemical calculations. The library combines several approaches to implement sparse matrix multiplication...

A method for quantitative determination of magnetization exchange rate constants (cross-relaxation and chemical exchange) from a series of two-dimensional exchange spectra is presented. The method, the least error matrix analysis (LEMA), combines a series of full matrix calculations at different mixing times in a least-squares manner. LEMA embodies the principal advantages of full-relaxation ma...

First-principles anharmonic calculations are carried out for the CH stretching vibrations of isolated toluene and compared with the experimental infrared spectra of isotopologues of toluene in a Ne matrix at 3 K and of liquid toluene at room temperature. The calculations use the vibrational self-consistent field method and the B3LYP potential surface. In general, good agreement is found between...

We review recent interactions between mathematical theory of two-dimensional topological order and operator algebras, particularly the Jones subfactors. The role representation in terms tensor categories is emphasized. Connections to 2-dimensional conformal field are also presented. In particular, we discuss anyon condensation, gapped domain walls matrix product operators algebras.

A formal geometrical optics approach (GOA) to the optics of nematic liquid crystals whose optic axis (director) varies in more than one dimension is described. The GOA is applied to the propagation of light through liquid crystal films whose director varies in three spatial dimensions. As an example, the GOA is applied to the calculation of light transmittance for the case of a liquid crystal c...

The 3×1 generalized Jones vectors (GJVs) [E(x) E(y) E(z)](t) (t indicates the transpose) that describe the linear, circular, and elliptical polarization states of an arbitrary three-dimensional (3-D) monochromatic light field are determined in terms of the geometrical parameters of the 3-D vibration of the time-harmonic electric field. In three dimensions, there are as many distinct linear pola...

I report on an implementation of an algorithm for the automated numerical calculation of spinand colour-correlated Born matrix elements in QCD. These spinand colour-correlated matrix elements are needed for NLO calculations in combination with the subtraction method. Both massless and massive quarks are considered. There are no restrictions on the number of external particles. As a trivial sub-...

We present experimentally determined scattering matrix elements of birefringent rutile particles in water as a function of the scattering angle for a wavelength of 633 nm (in air). These elements are compared with the results of T-matrix calculations for prolate spheroids. For the diagonal matrix elements the results of the T-matrix calculations are in good agreement with those of the measureme...