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5 papers · 2 filters
The SIESTA method for ab initio order-N materials simulation
Jose M. Soler, Emilio Artacho, Julian D. Gale +4
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includ…
A Multiscale Approach for Modeling Crystalline Solids
A. M. Cuitino, L. Stainier, G. Wang +4
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the c…
Efficient index handling of multidimensional periodic boundary conditions
Jose M. Soler
An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and de…
A Micromechanical Model of Hardening, Rate Sensitivity and Thermal Softening in BCC Single Crystals
Laurent Stainier, Alberto M. Cuitino, Michael Ortiz
The present paper is concerned with the development of a micromechanical model of the hardening, rate-sensitivity and thermal softening of bcc crystals. In formulating the model we…
Coherent description of electrical and thermal impurity-and-phonon limited transport in simple metals
M. Ausloos, K. Durczewski, J. Ulner
The electrical resistivity, thermoelectric power and electronic thermal conductivity of simple (isotropic) metals are studied in a uniform way. Starting from results of a variation…