نتایج جستجو برای: pseudopotential method
تعداد نتایج: 1630764 فیلتر نتایج به سال:
plane-wave pseudopotential density functional theory (oft) periodic slab calculations were performed usingthe giteralized gradient approximation (gha) to investigate the adsorption of nitric oxide(no) on the (i ii)surface of cu. copper rface was stimulated using th p 'odic slab method consisting of five atomic layers.four different adsorption saes (atop. bridge, rcp hollow, and fcc hollow) were...
Under both normal gravity and microgravity conditions, pool boiling is an efficient mode of heat transfer which has been widely applied in practice. Studying the influence gravitational acceleration on not only academic significance, but also helpful for design space equipment related to boiling. With development computer technology, numerical method a new reliable way investigate under differe...
Submitted for the MAR15 Meeting of The American Physical Society Optimization Algorithm for the Generation of ONCV Pseudopotentials1 MARTIN SCHLIPF, FRANCOIS GYGI, Univ of California Davis — We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials[1] for elements up to Z=83 (Bi) (excluding Lan...
In the Projector Augmented Wave (PAW) method developed by Blöchl (1994), a PAW data file is needed for each element, taking the role of the pseudopotential file used with the norm-conserving or ultrasoft formalisms. In this paper, we review methods for generating PAW data files and for evaluating their accuracy, transferability, and numerical efficiency in simulations of bulk solids.We have dev...
In this paper, according to the density functional theory and semiharmonic approximation and solving kohen's equations using plane wave, band structure, phonon scattering; Dielectric tensor, Bourne effective charge, Raman cross-section; We calculated the infrared and specific heat capacity of indium phosphide in two-phase structures on zincblend (ZB) and salt rock (Rs). The results show that t...
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...
Theoretical computation of the pressure dependence superconducting state parameters of binary Ca60Al40 is reported using model potential formalism. Explicit expressions have been derived for the volume dependence of the electron–phonon coupling strength λ and the Coulomb pseudopotential μ* considering the variation of Fermi momentum KF and Debye temperature ӨD with volume. Well known Ashcroft’s...
Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...
In this paper, some of the electronic and structural properties of UY2(Y=Ga,Ge) compounds are investigated. The calculations was conducted using the pseudopotential method based on the density functional theory with PWscf code.. The exchange function is a correlation between GGA.PBE and LDA. The increase in pressure also leads to positive changes in the enthalpy of the system, which indicates t...
We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at...
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