activity
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

collaborators

83 papers

cs.LG2026

Retraction-Free Optimization over the Stiefel Manifold for the LoRA Fine-Tuning

Yuan Zhang, Jiang Hu, Zhijian Lai +2

Optimization over the Stiefel manifold plays a significant role in various machine learning tasks. Existing methods either use the retraction operators, requiring costly orthonorma…

cond-mat.str-el2022★ 44 cited

Robust analytic continuation of Green's functions via projection, pole estimation, and semidefinite relaxation

Zhen Huang, Emanuel Gull, Lin Lin

Green's functions of fermions are described by matrix-valued Herglotz-Nevanlinna functions. Since analytic continuation is fundamentally an ill-posed problem, the causal space desc…

physics.comp-ph2021★ 21 cited

Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation

Jeffmin Lin, Gil Goldshlager, Lin Lin

The combination of neural networks and quantum Monte Carlo methods has arisen as a path forward for highly accurate electronic structure calculations. Previous proposals have combi…

quant-ph2021★ 67 cited

A theory of quantum subspace diagonalization

Ethan N. Epperly, Lin Lin, Yuji Nakatsukasa

Quantum subspace diagonalization methods are an exciting new class of algorithms for solving large\rev{-}scale eigenvalue problems using quantum computers. Unfortunately, these met…

physics.comp-ph2021★ 10 cited

Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory

Xin Xing, Xiaoxu Li, Lin Lin

Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a genera…

math.NA2021★ 4 cited

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Dong An, Di Fang, Lin Lin

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density func…