Buscar recursos académicos

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...

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...

Materias / palabras clave: metal physics, materials science, metals and alloys, solids and compounds, metallic properties; Science: Physics

Materias / palabras clave: metallic properties, metallic materials, metals, alloys and compounds; Science: Physics

Materias / palabras clave: ironmaking and steelmaking, physical and chemical metallurgy, physical and mechanical property, microstructure, characterization, environmental engineering; Science: Physics; Science: Chemistry; Technology: Engineering (...

Materias / palabras clave: engineering, materials science, physics, mechanical engineering, civil engineering, chemical engineering; Technology: Mining engineering. Metallurgy; Technology: Mechanical engineering and machinery

Materias / palabras clave: metallurgy, materials engineering, chemistry, condensed matter physics; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials

Materias / palabras clave: mining, petroleum engineering, geology, geological engineering, mathematics, physics; Technology: Mining engineering. Metallurgy; Science: Geology

Materias / palabras clave: metallurgy, materials science, condensed matter physics, economy, management; Science: Physics; Social Sciences: Economic theory. Demography: Economics as a science

Materias / palabras clave: mechanical engineering, information technologies, modeling workflows, mining and lifting transport machines, machines for earthworks, automation; Social Sciences: Industries. Land use. Labor: Management. Industrial manag...