Exploiting high-performance architectures in computational chemistry: towards parallel subsystem app

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户:hongjiansu1
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  With the advent of massively parallel computer systems it is important to reconsider the algorithms and implementations of quantum chemical methods.In my talk I will discuss the merits of subsystem approaches that allow for optimal use of parallel computers and offer a chemically transparent interpretation of the computed data.
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