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Fragment-Based Restricted Active Space Configuration Interaction with Second-order corrections Embedded in Periodic Hartree-Fock Wavefunction

preprint
submitted on 08.10.2020 and posted on 08.10.2020 by Hung-Hsuan Lin, Lorenzo Maschio, Daniel Kats, Denis Usvyat, Thomas Heine

We present a computational scheme for restricted-active-space configuration inter- action (RASCI) calculations combined with second-order perturbation theory (RASCI- PT2) on a fragment of a periodic system embedded in the periodic Hartree-Fock (HF) wavefunction. This method allows one to calculate the electronic structure of localized strongly-correlated features in crystals and surfaces. The scheme was implemented via an interface between the Cryscor and Q-Chem codes. To evaluate the performance of the embedding method, we explored dissociation of fluorine atom from a lithium flu- oride surface and partially fluorinated graphane layer. The results show that RASCI and RASCI-PT2 embedded in periodic HF are able to produce well-behaved potential energy surfaces and accurate dissociation energies.

Funding

Grants HE 3543/31-1

US 103/1-2

History

Email Address of Submitting Author

hung-hsuan.lin@tu-dresden.de

Institution

Technische Universität Dresden

Country

Germany

ORCID For Submitting Author

0000-0001-6298-3637

Declaration of Conflict of Interest

No Conflict of Interest

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