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