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News & events2020-11-30T15:43:56+00:00

Paper “Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding” published by William Dawson et al. in Journal of Chemical Theory and Computation

March 27, 2020|Tags: |

With the development of low order scaling methods for performing Kohn–Sham density functional theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of [...]

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