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Formulation and Implementation of Density Functional Embedding Theory using Products of Basis Functions

preprint
submitted on 29.12.2020, 12:23 and posted on 30.12.2020, 07:44 by Vladimir Rybkin
The representation of embedding potential in using products of AO basis functions has been developed in the context of density functional embedding theory (DFET). The formalism allows to treat pseudopotential and all-electron calculations on the same footing and enables simple transfer of the embedding potential in the compact matrix form. In addition, a simple cost-reduction procedure for basis set and potential reduction has been proposed. The theory has been implemented for the condensed-phase and molecular systems using Gaussian and Plane Waves (GPW) and Gaussian and Augmented Plane Waves (GAPW) formalisms and tested for proton transfer reactions in the cluster and the condensed phase. The computational scaling of the embedding potential optimization is similar to this of hybrid DFT with a significantly reduced prefactor and allows for large-scale applications.

Funding

Ambizione grant No. PZ00P2_174227 (Swiss National Science Foundation)

History

Email Address of Submitting Author

vladimir.rybkin@chem.uzh.ch

Institution

University of Zurich

Country

Switzerland

ORCID For Submitting Author

0000-0001-5136-6035

Declaration of Conflict of Interest

No conflicting interests

Exports

ChemRxiv

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