NATO Advanced Study Institute on Computer Simulation in Materials Science: Interatomic Potentials, Simulation Techniques, and Applications (1991 : Aussois, France)
Computer simulation in materials science : interatomic potentials, simulation techniques, and applications / edited by Madeleine Meyer and Vassilis Pontikis.
— Dordrecht : Kluwer Academic Publishers, c1991. ix, 548 p. : il. ; 25 cm. — (NATO ASI series. Series E, Applied sciences ; no. 205.)
"Proceedings of the NATO Advanced Study Institute on Computer Simulation in Materials Science: Interatomic Potentials, Simulation Techniques, and Applications, Aussois, France, 25 March-5 April 1991"—Reverso de port.
"Published in cooperation with NATO Scientific Affairs Division.
Incluye índice.
Incluye referencias bibliográficas.
Contenido: An introduction to molecular dynamics, with applications to the glass transition / J.P. Hansen — Molecular dynamics simulations at constant temperature and pressure / S. Nosé — Molecular dynamics of polyatomic systems / J.P. Ryckaert — Monte Carlo : choosing which game to play / J.P. Valleau — Lecture notes on free-energy calculations / D. Frenkel — Molecular dynamics simulations of nonequilibrium phenomena and rare dynamical events / G. Ciccotti — Transport properties computed by linear response through weak coupling to a bath / H.J.C. Berendsen — Interionic potentials : a user's guide / J.H. Harding — Potentials for the classical simulation of molecular systems : current and future model intermolecular potentials / S.L. Price.
Contenido: The pseudopotential approach to the interatomic interaction problem / L. Dagens — Tight-binding potentials / F. Ducastelle — Calculating the properties of materials from scratch / M.J. Gillan — Ab-initio molecular dynamics : principles and practical implementation / G. Galli and M. Parrinello — Quantum simulation using path integrals / M. Sprik — The application of quantum Monte Carlo to problems in electronic structure / D.M. Ceperley — The determination of the elastic properties of inhomogeneous systems by computer simulation / J.F. Lutsko — Microscopic modeling of amorphization by solid state reactions : role of chemical disorder and elastic softening in the intermetallic alloy NiZr / C. Massobrio — Atomic structure and stability of quasicrystals / F. Lanðcon — Orientational disorder and structural phase transitions in plastic molecular crystals / M. Ferrario.
Contenido: Structural organization in self-assembled monolayers / J. Hautman and M.L. Klein — The design of convergent and transferable ab-initio pseudopotentials / A.M. Rappe and J.D. Joannopoulos — Effect of specific features of electronic structure on elastic and structural properties of metals and alloys / V.G. Vaks — Density functional calculations : a database for parameterizing interatomic potentials / R.O. Jones and D. Hohl — Quantum simulation of metallic microclusters / P. Ballone — Plasma simulations using the Car-Parrinello method / J. Clérouin, G. Zerah and J.P. Hansen — Dissipative and fluctuating hydrodynamic interactions between suspended solid particles via lattice-gas cellular automata / A.J.C. Ladd — Molecular simulations of non-equilibrium large scale phenomena in fluids / M. Mareschal — Simulation of dislocation microstructures / L.P. Kubin.
ISBN 0792314557 (alk. paper)
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