140 citations · 486 across the 18 of their papers we have counts for
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cond-mat.mtrl-sci2020★ 21 cited
An Efficient DFT Solver for Nanoscale Simulations and Beyond
Xuecheng Shao, Wenhui Mi, Michele Pavanello
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the…
physics.comp-ph2020★ 62 cited
DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
Xuecheng Shao, Kaili Jiang, Wenhui Mi +2
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kin…