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Abstract Assuming that numerical scores are available for the performance of each of n persons on each of n jobs, the “assignment problem” is the quest for an assignment of persons to jobs so that the sum of the n sc...

Materias / palabras clave: Nanorod; Template; Materials science; Nanowire; Nanostructure; Nanotechnology; Texture (cosmology); Action (physics); Metal; Characterization (materials science); Computer science; Metallurgy

Materias / palabras clave: Materials science; Aluminium; Line (geometry); Spectral line; Optics; Mineralogy; Analytical Chemistry (journal); Physics; Chemistry; Geometry; Metallurgy; Mathematics

The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...

In this critical review, metal oxides-based materials for electrochemical supercapacitor (ES) electrodes are reviewed in detail together with a brief review of carbon materials and conducting polymers. Their advantages, ...

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exc...

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space c...

In this new edition of their classic work on Cellular Solids, the authors have brought the book completely up to date, including new work on processing of metallic and ceramic foams and on the mechanical, electrical and ...

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion ...

Novel physical phenomena can emerge in low-dimensional nanomaterials. Bulk MoS(2), a prototypical metal dichalcogenide, is an indirect bandgap semiconductor with negligible photoluminescence. When the MoS(2) crystal is t...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

Conventional optical components rely on gradual phase shifts accumulated during light propagation to shape light beams. New degrees of freedom are attained by introducing abrupt phase changes over the scale of the wavele...

We show that microstructures built from nonmagnetic conducting sheets exhibit an effective magnetic permeability /spl mu//sub eff/, which can be tuned to values not accessible in naturally occurring materials, including ...

"Numerical Heat Transfer and Fluid Flow." Nuclear Science and Engineering, 78(2), pp. 196–197 Additional informationNotes on contributorsChia-Jung HsuAbout the Reviewer: C. J. Hsu has been at Brookhaven National Labora...

We present spectral and photometric observations of 10 Type Ia supernovae (SNe Ia) in the redshift range 0.16 z 0.62. The luminosity distances of these objects are determined by methods that employ relations between SN I...

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are ...

An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-pri...

The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approxi...

A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. No...

Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent ad...

We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential appr...

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential mat...

A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alte...