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Geometry Optimisation with CASTEP

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Next: About this document ... Up: <strong>Geometry</strong> <strong>Optimisation</strong> <strong>with</strong> <strong>CASTEP</strong> Previous: Example - A Bulk<br />

References<br />

1) Payne et al.<br />

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and<br />

conjugate gradients.<br />

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2) Segall et al.<br />

First-principles simulation: ideas, illustrations and the <strong>CASTEP</strong> code.<br />

J. Phys.: Cond. Matt., V14:2717-2743, 2002.<br />

3) G. P. Francis, M. C. Payne.<br />

Finite Basis Set Corrections to Total Energy Pseudopotential Calculations.<br />

J. Phys.: Cond. Matt.., V2:4395-4404, 1990.<br />

4) P. G. Dacosta, O. H. Nielsen, K. Kunc.<br />

Stress theorem in the determination of static equilibrium by the density functional method<br />

J. Phys. C: Solid State Physics, V19:3163, 1986.<br />

5) C. Kittel<br />

Introduction to Solid State Physics (Seventh Edition).<br />

Wiley, New York, 1996.<br />

6) R. J. Hamers, R. M. Tromp, J. E. Demuth.<br />

Scanning Tunneling Microscopy of Si(001).<br />

Phys. Rev. B, V34:5343-5370, 1986.<br />

7) A. Ramstad, G. Brocks, P. J. Kelly<br />

Theoretical Study of the Si(100) Surface Reconstruction.<br />

Phys. Rev. B, V51:14504-14524, 1995.<br />

2005-04-04

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