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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 2018Show all

2 papers · 1 filter

physics.comp-ph2018★ 21 cited

Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

Weile Jia, Lin Lin

We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set,…

physics.comp-ph2018★ 1 cited

Fast real-time time-dependent density functional theory calculations with the parallel transport gauge

Weile Jia, Dong An, Lin-Wang Wang +1

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to…