Spin polarization DFT : A spin-polarized scheme for obtaining quasi-particle ...
by PJD Lindan · Cited by 289 — It seems that DFT calculations on reduced TiO2 must in- clude spin polarization in order to properly describe the elec- tronic structure i.e., to give band-gap .... by IA Melchakova · 2023 · Cited by 1 — Structural optimization revealed small effects of DFT + U corrections on structure and electronic properties of all 2D lattices. The Parent TBG-21 lattice .... The spin polarization at the end of the SCF will be whatever spin-polarized DFT predicts including the spin polarization on atoms that you ....
20 Sept 2020 — If the final magnetic moment is non-zero you should include spin polarization in your calculations. However, from a practical point of view you .... 作者：B Barbiellini · 被引用次数：10 — We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory ....