We have adopted the Harris functional approximation in a standard framework of augmentedplane-wave (APW), density-functional calculations. Our implementation of the Harris approximation is based on a charge density from a self-consistent APW band-structure calculation for one lattice constant. This charge density is then frozen for calculation of the electronic structure and total energy at oth...

The Cover Feature illustrates the hydrogen evolution reaction on Fe-promoted TiC2, which was screened using first-principles density functional theory among 15 different transition metals-promoted TiC2. More information can be found in Research Article by Hengquan Guo, Sung Gu Kang and Seung Geol Lee.

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∗Received by the editors June 16, 2008; accepted for publication June 23, 2008; published electronically October 17, 2008. http://www.siam.org/journals/mms/7-2/72753.html †Department of Chemistry, New York University, New York, NY 10003 ([email protected]). ‡Graduate Aeronautical Laboratories, California Institute of Technology, Pasadena, CA 91125 ([email protected], [email protected]). §...

Ivan A. Larkin†and L. S. Levitov‡ †Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK ‡Center for Materials Science & Engineering, Physics Department, MIT, Cambridge, MA-02139 Abstract The incompressible Quantum Hall strip is sensitive to charging of localized states in the cyclotron gap. We study the effect of localized states by a density functional approach an...

The technology of high-density electropulsing has been applied to increase the performance of metallic materials since the 1990s and has shown significant advantages over traditional heat treatment in many aspects. However, the microstructure changes in electropulsing treatment (EPT) metals and alloys have not been fully explored, and the effects vary significantly on different material. When h...

Wide band gap semiconductors doped by transition metals are attracting much attention in part because of possible ‘spintronics’ applications. Using pseudo-potential plane-wave calculations and density functional theory (DFT), we studied effects of doping Mn of various concentrations on the cubic silicon carbide structure (-SiC). Band structures and density of states (DOSs) were calculated for ...

We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various proposed “anomalies,” which were assumed to contain fundamental signatures of strong dynamical electronic correlations, as being due to bandstructure effects. The underlying theoretica...