82 citations · 206 across the 17 of their papers we have counts for
11 papers · 1 filter
Time-dependent unbounded Hamiltonian simulation with vector norm scaling
Dong An, Di Fang, Lin Lin
The accuracy of quantum dynamics simulation is usually measured by the error of the unitary evolution operator in the operator norm, which in turn depends on certain norm of the Ha…
Discontinuous Galerkin method with Voronoi partitioning for Quantum Simulation of Chemistry
Fabian M. Faulstich, Xiaojie Wu, Lin Lin
Molecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and cla…
Towards sharp error analysis of extended Lagrangian molecular dynamics
Dong An, Lin Lin, Michael Lindsey
The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrain…
Efficient Long-Range Convolutions for Point Clouds
Yifan Peng, Lin Lin, Lexing Ying +1
The efficient treatment of long-range interactions for point clouds is a challenging problem in many scientific machine learning applications. To extract global information, one us…
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
Weile Jia, Han Wang, Mohan Chen +5
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD application…
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
Denghui Lu, Han Wang, Mohan Chen +6
We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation…