63 citations · 129 across the 9 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…
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…
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…
Stable absorbing boundary conditions for molecular dynamics in general domains
Xiaojie Wu, Xiantao Li
A new type of absorbing boundary conditions for molecular dynamics simulations are presented. The exact boundary conditions for crystalline solids with harmonic approximation are e…
Accurate Evaluations of Strain and Stress in Atomistic Simulations of Crystalline Solids
Jerry Zhijian Yang, Xiaojie Wu, Xiantao Li
In this paper, we study the accuracy of Irving-Kirkwood type of formulas for the approximation of continuum quantities from atomistic simulations. Such formulas are derived by expr…