TY - JOUR
T1 - Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
AU - Chulhai, Dhabih V.
AU - Goodpaster, Jason D.
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/4/11
Y1 - 2017/4/11
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jctc.7b00034
DO - 10.1021/acs.jctc.7b00034
M3 - Article
C2 - 28263589
AN - SCOPUS:85017525107
SN - 1549-9618
VL - 13
SP - 1503
EP - 1508
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 4
ER -