Browsing by Subject "K-points grids"
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Efficient Generation of K-point Grids for Quantum Espresso and Catalytic Role of CoP (101) for Electrochemical Hydrogen Evolution Compared with Pt (100) and Pt (111) (Johns Hopkins UniversityUSA, 2018-05-11)Abstract In computational material area, various properties of materials are determined by integrals over the Brillouin zone in reciprocal space. K-points are a set of discrete points to approximate these integrals. Our ...