VOLSCAT swMATH ID: 1006 Software Authors: N. Sanna, I. Baccarelli, G. Morelli Description: The VOLSCAT package for electron and positron scattering of molecular targets: a new high throughput approach to cross-section and resonances computation. VOLSCAT is a computer program which implements the Single Center Expansion (SCE) method to solve the scattering equation for the elastic collision of electrons/positrons off molecular targets. The scattering potential needed is calculated by on-the-fly calls to the external SCELib library for molecular properties, recently ported to GPU computing environment and ClearSpeed platforms, and made available by means of an Application Program Interface (SCELib-API) which is also provided with the VOLSCAT package in a beta version. The result is a high throughput approach to the solution of the complex e - /e + -molecule scattering problem, with allows for intensive calculations both for the number of systems which can be studied and for their size. Accurate partial and total elastic cross sections are produced in output together with the associated eigenphase sums. Indirect scattering processes arising from the formation of temporary negative ions can also be analyzed through the computation of the resonances’ parameters. Homepage: http://www.cpc.cs.qub.ac.uk/summaries/AEEW_v1_0.html Programming Languages: Fortran90. Operating Systems: SUNOS, IBM AIX, Linux RedHat (Enterprise), Linux SuSE (SLES). Keywords: Single Center Expansion Library; SCE molecular properties; electron-molecule scattering. Related Software: MAGMA; MPI; CUBLAS; CUDA; GAUSSIAN; SCELib Cited in: 2 Documents Standard Articles 2 Publications describing the Software, including 2 Publications in zbMATH Year VOLSCAT2.0: the new version of the package for electron and positron scattering off molecular targets. Zbl 07682915Sanna, N.; Morelli, G.; Orlandini, S.; Baccarelli, I. 2019 The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation. Zbl 1197.81024Sanna, N.; Baccarelli, I.; Morelli, G. 2009 Cited by 2 Authors 2 Baccarelli, I. 2 Sanna, N. Cited in 1 Serial 2 Computer Physics Communications Cited in 2 Fields 2 Quantum theory (81-XX) 1 Statistical mechanics, structure of matter (82-XX) Citations by Year