Session U27: Computational Methods: Monte Carlo/Molecular Dynamics I

8:00 AM–10:36 AM, Thursday, March 16, 2006
Baltimore Convention Center - 324

Sponsoring Unit: DCMP
Chair: Andrew Williamsom, Lawrence Livermore National Laboratory

Abstract ID: BAPS.2006.MAR.U27.6

Abstract: U27.00006 : Auxiliary field quantum Monte Carlo study of transition metal and post-d group atoms and molecules

9:00 AM–9:12 AM

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Authors:

  Henry Krakauer
    (College of William and Mary)

  Wissam A. Al-Saidi
    (College of William and Mary)

  Shiwei Zhang
    (College of William and Mary)

We applied the phaseless auxiliary field quantum Monte Carlo [1] to the study of several transition metal and post-d atoms and molecules. The transition metal study includes both all-electron and pseudopotential calculations, while the post-d group elements are studied using the consistent correlated basis which employs a small core relativistic pseudopotential [2]. The obtained electron affinities, dissociation energies, and equilibrium geometries compare favorably with experiment and with coupled cluster results. [1] S. Zhang and H. Krakauer, Phys. Rev. Lett. {\bf 90}, 136401 (2003). [2] Kirk A. Peterson, J. Chem. Phys. {\bf 119}, 11099 (2003); Kirk A. Peterson {\emph et al.}, J. Chem. Phys. {\bf 119}, 11113 (2003)

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.U27.6