ARES: A Real-Space Electronic Structure Calculation Method

A Joint Seminar of the NOMAD Laboratory and of the Ma group

  • Online Seminar
  • Date: Oct 8, 2020
  • Time: 10:15
  • Speaker: Yu Xie
  • 1.) State Key Lab of Superhard Materials, College of Physics, Jilin Univ., Changchun 130012, China 2.) International Center for Computational Method & Software, College of Physics, Jilin Univ., Changchun 130012, China 3.) International Center of Future Science, Jilin Univ., Changchun 130012, China *Email: xieyu@jlu.edu.cn
  • Location: Join the webinar: https://us02web.zoom.us/j/86588958999?pwd=aHlhd3hvN1Q3dVgvcGlVRUQxK0NBdz09
  • Room: Webinar ID: 865 8895 8999 I Password: NOMAD
  • Host: Christian Carbogno
 ARES: A Real-Space Electronic Structure Calculation Method

Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution for the Kohn–Sham equation. However, the traditional self-consistent field (SCF) approach of solving the equation using iterative diagonalization exhibits an inherent cubic scaling behavior and becomes prohibitive for large systems. The Chebyshev-filtered subspace iteration (CheFSI) method holds considerable promise for large-system calculations by substantially accelerating the SCF procedure. Here, we employed a combination of the real space finite-difference formulation and CheFSI to solve the Kohn–Sham equation, and implemented this approach in ab initio Real-space Electronic Structure (ARES) software in a multi-processor, parallel environment. An improved scheme was proposed to generate the initial subspace of CheFSI in ARES efficiently, making it suitable for large-scale simulations. We also proposed a new algorithm for the generalized eigenvalue problem, which can be easily extended the CheFSI method to the ultrasoft pseudopotentials.


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