4 papers
Numerical Analysis of the Multiple Scattering Theory for Electronic Structure Calculations
Xiaoxu Li, Huajie Chen, Xingyu Gao
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations…
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…
A discontinuous Galerkin scheme for full-potential electronic structure calculations
Xiaoxu Li, Huajie Chen
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is deco…