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Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock Solution

Masur, Oliver ; Schütz, Martin ; Maschio, Lorenzo ; Usvyat, Denis



Abstract

We present a periodic/finite-cluster interface for fragment-based direct local ring-coupled-cluster doubles (d-LrCCD) calculations embedded in the periodic mean field. The fragment is defined by a set of Wannier functions (WFs), obtained from a periodic Hartree-Fock calculation. The pair specific virtual space is spanned by projected atomic orbitals (PAQs) truncated to pair domains. The ...

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