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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

PACS number(s)

Materias / palabras clave: Range (aeronautics); Ion; Materials science; Physics; Composite material; Quantum mechanics

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 ...

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...

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...

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...

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...