Speaker
Xavi Aguilar
Description
Dalton is a molecular electronic structure program used for
quantum mechanics (QM) and quantum mechanics/ molecular
mechanics (QM/MM). It is specialized and has a leading
position in calculation of molecular properties, having a large
world-wide user community (over 2000 licenses issued). In
this work, we present an extensive characterization and
performance optimization of Dalton that increases its
scalability and parallel efficiency.
