نتایج جستجو برای: density functional theory method
تعداد نتایج: 3067115 فیلتر نتایج به سال:
An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applicat...
abstract translation has become a cultural act which plays a significant role in human life. with the emergence of functional translation theories, and skopos theory in particular, translation has been considered as a purposeful, interpersonal and intercultural activity which is produced for particular recipients and directed by a specific purpose. this purpose determines the translatio...
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
چکیده ندارد.
The electronic structure and optical properties in cubic cry stal BaTiO3 are studied using full-potential linearized augmented plane wave (FP-LAPW) method in density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2K package. The calculated results of BaTiO3 are in good agreement with other theoretical and experimental results.
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