نتایج جستجو برای: density functional theoryhalf
تعداد نتایج: 951890 فیلتر نتایج به سال:
We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange–correlation functionals is included.
A minimum at ∼39 eV is observed in the high-harmonic-generation spectra of N2 for several laser intensities and frequencies. This minimum appears to be invariant for different molecular orientations. We reproduce this minimum for a set of laser parameters and orientations in time-dependent density-functional-theory calculations, which also render orientation-dependent maxima at 23–26 eV. Photon...
compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...
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