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Tag: DFT

  • Orbital decomposition of magnetic anisotropy energy using VASP 12 Jan, 2023
  • The Density Overlap Regions Indicator (DORI) with VASP 30 Nov, 2022
  • Non-covalent interaction visualized 28 Nov, 2022
  • Pseudo-atom projected bandstructure with QE 24 Nov, 2022
  • Simpson's integration on lograthmic radial grid 28 Oct, 2022
  • (De)localization index 18 Oct, 2022
  • Wannier Charge Center in Bloch representation 14 May, 2022
  • Polar metals and hybrid Wannier functions 18 Apr, 2022
  • The evolution of bond index 20 Mar, 2022
  • From Green's function to Dyson equation 4 Mar, 2022
  • From Greens function to DOS 3 Mar, 2022
  • Deriving Electron Localization Function 17 Jan, 2022
  • Multicentered bond order index 8 Sep, 2021
  • Duodempotency of density matrix 7 Sep, 2021
  • Green's function (part II) 16 Aug, 2021
  • Green's function (part I) 15 Aug, 2021

All tags

DFT Blog VASP Math Polarization Tight-binding Wannier Phonon MD Configs

Author | Chengcheng Xiao

Currently a postdoctoral research associate at Imperial College London. Predicting electron behaviour since 2016.


© Chengcheng Xiao
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