Corpus ID: 236772501

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

@article{Xing2021UnifiedAO,
  title={Unified analysis of finite-size error for periodic Hartree-Fock and second order M{\o}ller-Plesset perturbation theory},
  author={Xin Xing and Xiaoxu Li and Lin Lin},
  journal={ArXiv},
  year={2021},
  volume={abs/2108.00206}
}
  • Xin Xing, Xiaoxu Li, Lin Lin
  • Published 2021
  • Computer Science, Physics, Mathematics
  • ArXiv
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 general Monkhorst-Pack grid, there has been no rigorous analysis of the finite-size error in the HartreeFock theory (HF) and the second order Møller-Plesset perturbation theory (MP2), which are the simplest wavefunction based method, and the simplest post-Hartree-Fock method, respectively. Such calculations can be viewed as… Expand
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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
  • Computer Science, Physics
  • ArXiv
  • 2021
TLDR
This work proposes a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), and demonstrates the applicability of the method using the direct ring coupled cluster doubles (drCCD) theory, and the adiabatic-connection (AC) fluctuation-dissipation theory. Expand

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