62 citations · 99 across the 3 of their papers we have counts for
3 papers
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…
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…
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…