نتایج جستجو برای: dft calculations
تعداد نتایج: 123189 فیلتر نتایج به سال:
We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state calculations on large-scale systems. The localized basis computed from an additive separable approximation to Kohn-Sham Hamiltonian. discrete problem is solved using Chebyshev filtered subspace iteration method that relies matrix-matr...
We present and discuss the results of calculations of the CaF2 bulk and surface electronic structure. These are based on the ab initio Hartree–Fock (HF) method with electron correlation corrections and on Density Functional Theory (DFT) calculations with different exchange-correlation functionals, including hybrid exchange techniques. Both approaches use the localised Gaussian-type basis set. A...
The molecular structures of Zr[(mu-H)(3)BH](4) and U[(mu-H)(3)BH](4) have been investigated by density functional theory (DFT) calculations and gas electron diffraction (GED). The triply bridged bonding mode of the tetrahydroborate groups in the former is confirmed, but both DFT calculations and GED structure refinements indicate that the BH(4) groups are rotated some 12 degrees away from the o...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید