A scalable method for ab initio computation of free energies in nanoscale systems


Calculating the thermodynamics of nanoscale systems presents challenges in the simultaneous treatment of the electronic structure, which determines the interactions between atoms, and the statistical fluctuations that become ever more important at shorter length scales. Here we present a highly scalable method that combines ab initio electronic structure… (More)
DOI: 10.1145/1654059.1654125


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