## Materials theory, simulations, and parallel algorithms: symposium held November 27-December 1, 1995, Boston, Massachusetts, U.S.A.Significant advances have been made recently towards understanding the properties of materials through theoretical approaches. These approaches are based either on first-principles quantum mechanical formulations or semi-empirical formulations, and have benefitted from increases in computational power. The advent of parallel computing has propelled the theoretical approaches to a new level of realism in modeling physical systems of interest. The theoretical methods and simulation techniques that are currently under development are certain to become powerful tools in understanding, exploring and predicting the properties of existing and novel materials. This volume from MRS brings together scientists from several subfields of materials theory and simulations to: make contact with traditional continuum approaches to materials theory; discuss critically current developments in computations and simulational approaches specifically aimed at addressing real materials problems, with an emphasis on parallel computing; and present examples of the most successful applications of computational and simulational work to date. |

### What people are saying - Write a review

We haven't found any reviews in the usual places.

### Contents

Polarization Dynamical Charge and Bonding in Partly | 9 |

Atomic and Electronic Structure of Germanium Clusters | 19 |

Equation of State for PdH by a New Tight Binding Approach | 31 |

Copyright | |

68 other sections not shown

### Common terms and phrases

adatom adsorption algorithm alloys amorphous approximation atomistic atoms bond length Brillouin zone bulk bulk modulus calculations carbon cations charge density Chem chemical cluster computational configuration convergence coordinates core correlation corresponding crack tip crystal cutoff dangling bonds defect density functional theory diffusion dimer dislocation displacement effect elastic electronic structure equation equilibrium experimental Figure first-principles force formation energy fracture free energy frequencies geometry grain boundary grid growth Hamiltonian hydrogen initial interactions interatomic interface interstitial ionic kinetic kink lattice constant layers Lett magnetic materials matrix MD simulations metal method modes molecular dynamics molecular dynamics simulations motion nanowires neighbor obtained orbitals pair parallel parallel computer parameters performed phase phonon Phys plane potential properties pseudopotential region relaxation scale self-consistent shown in Fig shows silicon slab solid step strain stress substrate supercell surface temperature thermal tight-binding total energy unit cell Vashishta vector vibrational