First principles calculations

TitleFirst principles calculations
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

PALUMMO, M (Reprint Author), UNIV ROMA TOR VERGATA,DIPARTIMENTO FIS,VIA RIC SCI,I-00133 ROME,ITALY. ECOLE POLYTECH,CEA,SOLIDES IRRADIES LAB,CNRS,URA 1380,F-91128 PALAISEAU,FRANCE. KFA JULICH GMBH,FORSCHUNGSZENTRUM,INST FESTKORPERFORSCH,W-5170 JULICH,GERMANY.

Palummo, M, Reining, L, BALLONE, P
Year of Publication1993
JournalJournal de Physique IV
Volume3
Keywordspaper
Abstract

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.

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