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20162022
most cited86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

242 citations · 574 across the 14 of their papers we have counts for

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Showing 2017Show all

2 papers · 1 filter

physics.comp-ph2017★ 6 cited

Robust Determination of the Chemical Potential in the Pole Expansion and Selected Inversion Method for Solving Kohn-Sham density functional theory

Weile Jia, Lin Lin

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole ex…

physics.comp-ph2017★ 140 cited

ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This…