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20112026
most cited86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

242 citations · 2.4k across the 82 of their papers we have counts for

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Showing 2013 · math.NAShow all

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math.NA2013

Pole expansion for solving a type of parametrized linear systems in electronic structure calculations

Anil Damle, Lin Lin, Lexing Ying

We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurat…

math.NA2013★ 7 cited

Approximating spectral densities of large matrices

Lin Lin, Yousef Saad, Chao Yang

In physics, it is sometimes desirable to compute the so-called \emph{Density Of States} (DOS), also known as the \emph{spectral density}, of a real symmetric matrix . The spectr…

math.NA2013★ 28 cited

Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics

Lin Lin, Jianfeng Lu, Sihong Shao

We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-…