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Schools

Efficient density-functional calculations with atomic orbitals: a hands-on tutorial on the SIESTA code.

June 18, 2007 to June 22, 2007
Location : CECAM 46 allée d'Italie 69007 Lyon France

Organisers

  • Alberto Garcia (Institute of Materials Science, Barcelona, Spain)
  • Javier Junquera (University of Cantabria, Spain)

Supports

   CECAM

   Psi-k

   COST - MolSimu

Description


This is a five-day hands-on tutorial on the use of the Siesta code, aimed at researchers from different disciplines who want to use the code in their research and need, apart from basic practice, a grounding on the capabilities of the method and the approximations used. The main goal is that the students understand the physical and main technical approximations behind the method and can assess its reliability and its usefulness for a particular problem. Apart from the basics of density-functional theory, molecular dynamics simulation and geometry relaxation, which are common to most codes, the specific Siesta topics to be covered are the generation and use of pseudopotentials, the construction of basis sets of strictly localized numerical atomic orbitals, localization issues for linear scaling both in the computation of the matrix elements and in the resolution of the hamiltonian, as well as more technical ones such as the influence of the real-space grid and parallelization. The tutorial will consist of morning lectures followed in the afternoon by a practical "hands-on" session. Some fundamental knowledge of quantum mechanics will be assumed, as well as basic statistical mechanics for the molecular dynamics part. Some solid state physics background will be helpful but not strictly needed. Basic knowledge of UNIX is required.

References

[1] J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal. <I><A href="http://dx.doi.org/10.1088/0953-8984/14/11/302" target="_blank">The Siesta method for ab initio order-N materials simulations</A></I>, J. Phys.: Condens. Matter <B>14</B> 2745-2779 (2002) <BR><BR> [2] D. Sanchez-Portal, P. Ordejon, and E. Canadell. <I>Computing the properties of materials from first principles with Siesta</I>, Principles and applications of density functional theory in inorganic chemistry II: Structure and bonding <B>113</B> 103-170 (2004) <BR><BR> [3] D. Sanchez-Portal, E. Artacho, P. Ordejon, and J. M. Soler. <I><A href="http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V" target="_blank">Density-functional method for very large systems with LCAO basis set</A></I>, Int. J. Quantum Chem. <B>65</B> 453-461 (1997) <BR><BR> [4] E. Artacho, D. Sanchez-Portal, P. Ordejon, A. Garcia, and J. M. Soler. <I><A href="http://dx.doi.org/10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0" target="_blank">Linear-scaling ab-initio calculations for large and complex systems.</A></I>, Phys. Stat. Sol. (b) <B>215</B> 809-817 (1999) <BR><BR> [5] J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho. <I><A href="http://dx.doi.org/10.1103/PhysRevB.64.235111" target="_blank">Numerical atomic orbitals for linear-scaling calculations</A></I>, Phys. Rev. B <B>64</B> 235111 (2001) <BR><BR> [6] E. Anglada, J. M. Soler, J. Junquera, and E. Artacho. <I><A href="http://dx.doi.org/10.1103/PhysRevB.66.205101" target="_blank">Systematic generation of finite-range atomic basis sets for linear-scaling calculations</A></I>, Phys. Rev. B <B>66</B> 205101 (2002) <BR><BR> [7] P. Ordejon, D. A. Drabold, M. P. Grumbach, and R. M. Martin. <I><A href="http://dx.doi.org/10.1103/PhysRevB.51.1456" target="_blank">Linear system-size scaling methods for electronic-structure calculations</A></I>, Phys. Rev. B <B>51</B> 1456-1476 (1995) <BR>