Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization

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Projection-based quantum embedding methodologies provide a framework for performing wave function-in-density functional theory (WF-in-DFT) calculations. The total WF-in-DFT energy is dependent on the partitioning of the total system and requires similar partitioning in each system for accurate energy differences. To achieve this, we enforce an absolute localization of the WF orbitals to basis functions only associated with the WF subsystem. This absolute localization, followed by iterative optimization of the subsystems' orbitals, provides improved energy differences for WF-in-DFT while simultaneously improving the computational efficiency.

Original languageEnglish (US)
Pages (from-to)1503-1508
Number of pages6
JournalJournal of Chemical Theory and Computation
Issue number4
StatePublished - Apr 11 2017

Bibliographical note

Funding Information:
Financial support was provided by the University of Minnesota (start-up funds).

Publisher Copyright:
© 2017 American Chemical Society.

Copyright 2017 Elsevier B.V., All rights reserved.


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