63 citations · 129 across the 9 of their papers we have counts for
9 papers
Towards the ground state of molecules via diffusion Monte Carlo on neural networks
Weiluo Ren, Weizhong Fu, Xiaojie Wu +1
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground stat…
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…
Absorbing boundary conditions for the time-dependent Schrödinger-type equations in
Xiaojie Wu, Xiaotao Li
Absorbing boundary conditions are presented for three-dimensional time-dependent Schrödinger-type of equations as a means to reduce the cost of the quantum-mechanical calculations.…
Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model
Xiaojie Wu, Zhi-Hao Cui, Yu Tong +3
Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization o…
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…
On Consistent Definitions of Momentum and Energy Fluxes for Molecular Dynamics Models with Multi-body Interatomic Potentials
Xiaojie Wu, Xiantao Li
In this paper, we propose a two-level criteria to check the consistency of the definitions of continuum quantities in Molecular Dynamics. As examples, we follow the control- volume…
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…