نتایج جستجو برای: pseudopotential method

تعداد نتایج: 1630764  

Journal: :Journal of Molecular Structure 1982

Journal: :Physical review. E, Statistical, nonlinear, and soft matter physics 2014
Michael Mc Kerr Fernando Haas Ioannis Kourakis

A self-consistent relativistic two-fluid model is proposed for electron-ion plasma dynamics. A one-dimensional geometry is adopted. Electrons are treated as a relativistically degenerate fluid, governed by an appropriate equation of state. The ion fluid is also allowed to be relativistic, but is cold, nondegenerate, and subject only to an electrostatic potential. Exact stationary-profile soluti...

2007
T. Krishnamohan S. Selberherr B. Meinerzhagen P. Wong K. C. Saraswat

The effect of uniaxial-strain, band-structure, mobility, effective masses, density of states, channel orientation and highfield transport on the drive current, off-state leakage and switching delay in nano-scale, Silicon (Si) and Germanium (Ge), pMOS DGFETs is thoroughly and systematically investigated. To accurately model and capture all these complex effects, different simulation techniques, ...

Journal: :Physical review letters 2004
Dmitriy V Melnikov James R Chelikowsky

Electronic properties of phosphorus donors in hydrogenated silicon nanocrystals are investigated using a real-space ab initio pseudopotential method for systems with up to 500 atoms. We present calculations for the ionization energy, binding energy, and electron density associated with the doped nanocrystal. We find that the ionization energy for the nanocrystal is virtually independent of size...

Journal: :J. Comput. Physics 2011
Phanish Suryanarayana Kaushik Bhattacharya Michael Ortiz

Density functional theory developed by Hohenberg, Kohn and Sham is a widely accepted, reliable ab initio method. We present a non-periodic, real space, mesh-free convex approximation scheme for Kohn–Sham density functional theory. We rewrite the original variational problem as a saddle point problem and discretize it using basis functions which form the Pareto optimum between competing objectiv...

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