Parallel implementation of the MAGPACK package for the analysis of high-nuclearity spin clusters |
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| Authors: | E Ramos JE Roman S Cardona-Serra JM Clemente-Juan |
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| Affiliation: | 1. Instituto ITACA, Universidad Politécnica de Valencia, Camino de Vera s/n, 46022, Valencia, Spain;2. Instituto de Ciencia Molecular, Universidad de Valencia, Polígono de la Coma s/n, 46980, Paterna, Valencia, Spain;3. Fundación General Universidad de Valencia, Amadeo de Saboya, 4, 46010, Valencia, Spain;1. Università degli Studi di Modena e Reggio Emilia, Dipartimento di Scienze Chimiche e Geologiche, via G. Campi 103, 41125 Modena, Italy;2. Istituto di Scienze e Tecnologie Molecolari – Consiglio Nazionale delle Ricerche (ISTM-CNR), via C. Golgi 19, 20133 Milano, Italy;3. Università degli Studi di Milano, Dipartimento di Chimica, via C. Golgi 19, 20133 Milano, Italy;4. Laboratorio di Nanotecnologie, Istituto di Scienze e Tecnologie Molecolari – Consiglio Nazionale delle Ricerche (ISTM-CNR), via G. Fantoli 16/15, 20138 Milano, Italy;1. Department of Engineering Physics, A.U. College of Eng. (A) Andhra University, Visakhapatnam 530003, A.P, India;2. SRKR Engineering College, Chinna Amiram, Bhimavaram, Andhra Pradesh 534204, India;3. Department of H&S, Raghu Institute of Technology, Visakhapatnam, Andhra Pradesh, India;4. Department of Basic Sciences, Swarnandhra College of Engineering, Narasapur, Andhra Pradesh 534280, India;1. CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal;2. CFisUC, Department of Physics, University of Coimbra, 3004-516 Coimbra, Portugal;1. CFisUC, Department of Physics, University of Coimbra, P-3004-516 Coimbra, Portugal;2. National Research University of Electronic Technology “MIET”, 124498 Zelenograd, Moscow, Russia;3. Scientific-Practical Materials Research Centre of NAS of Belarus, 220072 Minsk, Belarus;4. Helmholtz-Zentrum Berlin for Materials and Energy, D-14109 Berlin, Germany;5. Institute for Bionic Technologies and Engineering, I.M. Sechenov First Moscow State Medical University, 119991 Moscow, Russia;6. Scientific-Manufacturing Complex Technological Centre, 124498 Zelenograd, Moscow, Russia |
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| 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 tensor operators technique and takes into account all kinds of anisotropic and isotropic magnetic interactions. To obtain the eigenvalues, the energy matrix is partially diagonalized by means of the SLEPc library. The calculation of eigenvalues and eigenvectors of these spin clusters enables us to evaluate the bulk magnetic properties (magnetic susceptibility and magnetization) as well as the spectroscopic properties (inelastic neutron scattering spectra). The results are encouraging in terms of parallel efficiency and open the way to address very challenging problems. |
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