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Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi
A theory of model core potentials that can treat spin-orbit-coupling (SOC) effects at the level of Douglas–Kroll formalism has been developed. By storing the damping effect of kinematic operator...
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Spin polarization effects play an important role in the theory of isotropic hyperfine interactions for aromatic protons. The spin polarization gives rise to significant isotropic proton hyperfine inte...

Integral approximations in ab initio, electron propagator calculations

J. Chem. Phys. 131, 124110 (2009); doi:10.1063/1.3238243

Published 24 September 2009

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Roberto Flores-Moreno1,2 and J. V. Ortiz1
1Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
2Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México, D.F., C.P. 07000, Mexico
Treatments of interelectronic repulsion that avoid four-center integrals have been incorporated in ab initio, electron-propagator calculations with diagonal self-energy matrices. Whereas the formal scaling of arithmetic operations in the propagator calculations is unaffected, the reduction of storage requirements is substantial. Moreover, the scaling of integral transformations to the molecular orbital base is lowered by one order. Four-index, electron-repulsion integrals are regenerated from three-index intermediates. Test calculations with widely applied self-energy approximations demonstrate the accuracy of this approach. Only small errors are introduced when this technique is used with quasiparticle virtual orbitals, provided that conventional techniques of integral evaluation are used in the construction of density-difference matrices. ©2009 American Institute of Physics
History: Received 20 June 2009; accepted 7 September 2009; published 24 September 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/124110/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.A-
    Ab initio calculations (atoms and molecules)
  • YEAR: 2009

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0021-9606 (print)   1089-7690 (online)
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