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: For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of ele...
Abstract. Component interfaces, as advanced by the Common Component Architecture (CCA), enable easy access to complex software packages for high-performance scientific computing. ...
Li Li, Joseph P. Kenny, Meng-Shiou Wu, Kevin A. Hu...
Simulation and computation in chemistry studies have been improved as computational power has increased over decades. Many types of chemistry simulation results are available, from...