ELFT HÍRADÓ

[StatFizSzeminar <statfiz AT glu.elte.hu>]

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            ELTE TTK Fizikai Intézet
        STATISZTIKUS FIZIKAI SZEMINÁRIUM


                 2018. május 9.
                 szerda, 11.00 


                 Gábor Csányi

            University of Cambridge



        "From the potential to the phase 
          diagram using nested sampling"

We use the nested sampling algorithm, a recently 
developed density-of-states technique, to calcu-
late the partition function of real materials. It
can be used to efficiently determine the complete
equilibrium phase diagram corresponding to a given
atomistic potential energy function in a highly au-
tomated fashion. The only inputs required are the 
composition and the desired pressure and temperature
ranges, and, in particular, solid-solid phase tran-
sitions are recovered without any a priori knowledge
about the structure of solid phases.

Phys. Rev. E 96, 043311 (2017)
Phys. Rev. B 93, 174108 (2016)
Phys. Rev. E 89, 022302 (2014)
J. Phys. Chem. B 114, 10502 (2010)

1117, Budapest, Pázmány P. sétány 1/A, Északi tömb 2.54
        honlap: http://glu.elte.hu/~statfiz

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