0000000000240603
AUTHOR
Enrique Ramos
Parallel implementation of the MAGPACK package for the analysis of high-nuclearity spin clusters
Abstract Molecular clusters are formed by a finite number of exchange-coupled paramagnetic centers and they are model systems between molecules and extended solids. In order to simulate their properties and extrapolate to solids, the size of the systems to be treated should be as large as possible. In this context, the use of efficient parallel codes is essential. We present the parallel programs ParAni and ParIso , for anisotropic and isotropic models, that enable the calculation of large energy matrices in parallel and the subsequent computation of the relevant spectral information. The evaluation of the matrix elements is based on the serial package Magpack that uses the irreducible tens…
Use of parallel computing to improve the accuracy of calculated molecular properties
Calculation of electron correlation energy in molecules is unavoidable in accurate studies of chemical reactivity. However, these calculations involve, a computational effort several, even in the simplest cases, orders of magnitude larger than the computer power nowadays available. In this work the possibility of parallelize the calculations of the electron correlation energy is studied. The formalism chosen is the dressing of matrices in both distributed and shared memory parallel systems MIMD. Algorithms developed on PVM are presented, and the results are evaluated on several platforms. These results show that the parallel techniques are useful in order to decrease very appreciably the ti…