140 citations · 1k across the 66 of their papers we have counts for
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physics.chem-ph2022★ 1 cited
Soft and transferable pseudopotentials from multi-objective optimization
Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford +1
Ab initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximi…
physics.chem-ph2022
On the calculation of phonons in real-space density functional theory
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlat…