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Materias / palabras clave: Technology: Engineering (General). Civil engineering (General): Mechanics of engineering. Applied mechanics; Science: Physics: Descriptive and experimental mechanics

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients elimi...

Abstract In the course of an investigation of the effect of surface scratches on the mechanical strength of solids, some general conclusions were reached which appear to have a direct bearing on the problem of rupture, f...

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...

Materias / palabras clave: Thermal conduction; Materials science; Mechanics; Thermodynamics; Composite material; Physics

There is a deep and useful connection between statistical mechanics (the behavior of systems with many degrees of freedom in thermal equilibrium at a finite temperature) and multivariate or combinatorial optimization (fi...

Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in wh...

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape a...

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...

Materias / palabras clave: synthesis of new solid materials, properties and potential applications of solids, mechanics of solids and deformation and mechanical failure of all solid materials, solid-state physics, reactions in and on solids, appli...

Materias / palabras clave: structures, solids, applied mechanics, composite materials; Technology: Engineering (General). Civil engineering (General): Mechanics of engineering. Applied mechanics; Science: Physics: Descriptive and experimental mech...

Materias / palabras clave: mechanics, mechanics of solids, fluid mechanics, mechanical engineering, structural engineering, environmental engineering; Technology: Mechanical engineering and machinery; Science: Physics: Descriptive and experimental...

Materias / palabras clave: mechanical engineering, fluid mechanics, solids mechanics, manufacturing engineering, energy, dynamics; Technology: Mechanical engineering and machinery

Materias / palabras clave: mechanics, structures, engineering, structural design, solids, fluids; Technology: Mechanical engineering and machinery

Materias / palabras clave: numerical methods, differential equations, mathematical physics, mathematical modeling, mechanics of solids; Science: Mathematics