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Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method

URN to cite this document:
urn:nbn:de:bvb:355-epub-347344
DOI to cite this document:
10.5283/epub.34734
Usvyat, Denis
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Date of publication of this fulltext: 20 Oct 2016 10:56



Abstract

Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are ...

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