12 citations · 47 across the 8 of their papers we have counts for
8 papers
Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
Stephen Jon Quiton, Juan D. F. Pottecher, Xin Xing +2
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and…
The Staggered Mesh Method: Accurate Exact Exchange towards the Thermodynamic Limit for Solids
Stephen Jon Quiton, Hamlin Wu, Xin Xing +2
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We de…
Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
Xin Xing, Lin Lin
Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio molecular quantum chemistry. The finite-size error of the correlation energy in periodic c…
Finite-size effects in periodic coupled cluster calculations
Xin Xing, Lin Lin
We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped…
Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalisms
Xin Xing, Lin Lin
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed stag…
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…
Staggered mesh method for correlation energy calculations of solids: Second order Møller-Plesset perturbation theory
Xin Xing, Xiaoxu Li, Lin Lin
The calculation of the MP2 correlation energy for extended systems can be viewed as a multi-dimensional integral in the thermodynamic limit, and the standard method for evaluating…
Butterfly factorization via randomized matrix-vector multiplications
Yang Liu, Xin Xing, Han Guo +3
This paper presents an adaptive randomized algorithm for computing the butterfly factorization of a matrix with provided that both the matrix and its trans…