Troisiéme Conférence Européenne sur les Matériaux et les Procédés Avancés
J. Phys. IV France 03 (1993) C7-1955-C7-1964
First principles simulationsM. PALUMMO1, L. REINING2 and P. BALLONE3
1 Dipartimento di Fisica, Università di Roma "Tor Vegata", via della Ricerca Scientifica, 00133 Roma, Italy
2 Laboratoire des Solides Irradiés, CEA-CNRS, URA 1380, Ecole Polytechnique, 91128 Palaiseau, France
3 Institut für Festkörperforschung, Forschungszentrum Jülich, 5170 Jülich, Germany
In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as well as recent developments proposed in order to extend the reach of the method. Moreover, we consider more in detail two specific subjects. First, we describe a simple improvement (Gradient Corrections) on the basic approximation of the "ab-initio" simulation, ie the Local Density Approximation. These corrections can be easily and efficiently included in the Car-Parrinello code, bringing computed structural and cohesive properties significantly closer to their experimental values. Finally, we discuss the choice of the pseudopotential, with special attention to the possibilities and limitations of the last generation of soft pseudopotentials.
© EDP Sciences 1993