62 citations · 99 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2022★ 12 cited
Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)
Yuanyuan Zhou, Chunye Zhu, Matthias Scheffler +1
A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand…
cond-mat.mtrl-sci2019★ 25 cited
Determining Surface Phase Diagrams Including Anharmonic Effects
Yuanyuan Zhou, Matthias Scheffler, Luca M. Ghiringhelli
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive…