82 citations · 206 across the 16 of their papers we have counts for
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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…
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…
Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting
Xiaojie Wu, Michael Lindsey, Tiangang Zhou +2
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding…
Split representation of adaptively compressed polarizability operator
Dong An, Lin Lin, Ze Xu
The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The co…
Numerical solution of large scale Hartree-Fock-Bogoliubov equations
Lin Lin, Xiaojie Wu
The Hartree-Fock-Bogoliubov (HFB) theory is the starting point for treating superconducting systems. However, the computational cost for solving large scale HFB equations can be mu…