Session J28: Focus Session: New Frontiers in Electronic Structure Theory II
11:15 AM–2:15 PM, Tuesday, March 16, 2010
Room: C124
Sponsoring Unit:
DCP
Chair: Edward Valeev, Virginia Polytechnic Institute and State University
Abstract ID: BAPS.2010.MAR.J28.10
Abstract: J28.00010 : A Converse Approach to NMR Chemical Shifts for Norm-Conserving Pseudopotentials
1:51 PM–2:03 PM
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Abstract 
Authors:
Graham Lopez
(Wake Forest University)
Davide Ceresoli
(Massachusetts Institute of Technology)
Nicola Marzari
(Massachusetts Institute of Technology)
Timo Thonhauser
(Wake Forest University)
Building on the recently developed converse approach for the ab-initio calculation of NMR chemical shifts [1], we present a corresponding framework that is suitable in connection with norm-conserving pseudopotentials. Our approach uses the GIPAW transformation [2] to set up a formalism where the derivative of the orbital magnetization [3] is taken with respect to a microscopic, localized magnetic dipole in the presence of pseudopotentials. The advantages of our method are that it is conceptually simple, the need for a linear-response framework is avoided, and it is applicable to large systems. We present results for calculations of several well-studied systems, including the carbon, hydrogen, fluorine, and phosphorus shifts in various molecules and solids. Our results are in very good agreement with both linear-response calculations and experimental results.\\[4pt] [1] T. Thonhauser et al., J. Chem. Phys. {\bf 131}, 101101 (2009).\newline [2] C. J. Pickard and F. Mauri, Phys. Rev. B {\bf 63}, 245101 (2001).\newline [3] T. Thonhauser et al., Phys. Rev. Lett. {\bf 95}, 137205 (2005).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.J28.10