These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

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

submitted on 08.10.2020, 12:11 and posted on 08.10.2020, 13:03 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.


Grants HE 3543/31-1

US 103/1-2


Email Address of Submitting Author


Technische Universität Dresden



ORCID For Submitting Author


Declaration of Conflict of Interest

No Conflict of Interest