نتایج جستجو برای: density functional theory method
تعداد نتایج: 3067115 فیلتر نتایج به سال:
Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
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Kohn-Sham density functional theory (KS-DFT)[1, 2] is an efficient and usefully accurate electronic structure method, because it replaces the interacting Schrödinger equation with a set of single-particle orbital equations. Calculations with several hundred atoms are now routine, but there is always interest in much larger systems. Many such systems are treated by a lower-level method, such as ...
In this paper, electronic structure, energy band structure and electronic density in cubic phase for semi-conductor MgSe are studied using WIEN2k package. This employs the Full Potential-Linearized augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) with generalize different approximations. The results showed a band gap of 2.4 eV at Γ point in the Birrouin ...
Electronic properties for bcc Fe and hcp Co in bulk state and also Fe-Co alloy were calculated by quantum calculation based on density functional theory and pseudopotential method. Combination of Wannier function and Berry phase theory was used for calculation of anomalous Hall conductivity in above structures. It was seen that split of band by the spin orbit interaction, lying on the Fermi le...
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