equations Density functional theory and quantum chemistry: metals and metal oxides

Narayana R Aluru, A. Raefsky, P. M. Pinksy, K. H. Law, R. J G Goossens, R. W. Dutton, Ewa Broclawik, Dennis Salahub

Research output: Contribution to journalArticlepeer-review


A new formulation employing the Galerkin/least-squares finite element method is presented for the simulation of the hydrodynamic model of semiconductor devices. Numerical simulations are performed on the coupled poisson and hydrodynamic equations for one carrier devices. The hydrodynamic equations for a single carrier, i.e. for the electrons or holes, resemble the compressible Navier-stokes equations with the addition of highly nonlinear source terms and without the viscous terms. The governing equations and the efficiency of the numerical algorithms. Furthermore, to establish the stability of the discrete solution, the system of hydrodynamic equations is symmetrized by considering generalized entropy functions. A staggered solution strategy is employed to treat to couples hydrodynamic and Poisson equations. Numerical results are presented for one dimensional and two-dimensional one-carrier n+-n-n+ devices. The presence of velocity overshoot has been observed and it is recognized that the heat flux terms plays an important role in the simulation of semiconductor devices employing the hydrodynamic model. model core potential - local spin density) method has already been tested in a wide range of applications, including transition metals, transition-metal clusters, transition-metal oxide molecules and clusters. In this contribution a very brief overview of the density functional methodology, some remarks on the program deMon, developed in our laboratory, and a survey on recent applications aimed at delimiting the possibilities and limitations are given. The most recent applications of DFT to transition-metal oxide diatomics are discussed focusing on the usefulness of the methodology in theoretical spectroscopy as well as in describing metal-oxygen bonding.

Original languageEnglish (US)
Pages (from-to)269-298
Number of pages30
JournalJournal of Molecular Catalysis
Issue number2-3
StatePublished - Jan 1 1993
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)


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