DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs

Volume: 51, Issue: 1, Pages: 193 - 199
Published: Feb 1, 2018
Abstract
It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of...
Paper Details
Title
DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs
Published Date
Feb 1, 2018
Volume
51
Issue
1
Pages
193 - 199
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