We are describing fundamental principles for molecular-dynamic simulations of structure
formation in real materials at finite temperature. Various concepts for the calculation of total …

In the previous two chapters, we learned that atomistic-and electronic-scale simulations can
be performed by means of ab initio methods or semi-empirical methods such as a tight …

During the last few years, there has been an intense effort in the development of the so-
called Order-N methods to solve the electronic-structure problem, for which the numerical …

Molecular dynamics (MD) simulations aimed to describe on a realistic ground the finite—
temperature properties of large systems (like clusters containing more than 100 atoms) …

At the heart of any atomistic simulation is a description of the atomic interactions. A whole
hierarchy of models of atomic interactions has been developed over the last twenty years or …

TIGHT-BINDING POTENTIALS 1. Introduction Page 1 TIGHT-BINDING POTENTIALS F.
DUCASTELLE Office National d'Etudes et de Recherches Aerospatiaies (ON ERA) BP 72 …

Tight-binding molecular-dynamics has recently emerged as a useful method for atomistic
simulation study of realistic materials. The method incorporates electronic structure …

The calculation of electronic structure of materials by first principles quantum methods is
now essentially routine, thanks to development of Density Functional approaches. However …

We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …

Molecular dynamic (MD) simulation that offers a means to determine the equilibrium atomic
structure, to compute dynamic and thermodynamic material properties, to simulate phase …