TY - JOUR

T1 - Subspace Density Matrix Functional Embedding Theory

T2 - Theory, Implementation, and Applications to Molecular Systems

AU - Zhang, Xing

AU - Carter, Emily Ann

N1 - Funding Information:
This material is based upon work supported by the National Science Foundation (Grant No. CHE-1265700), and the U.S. Department of Energy, Office of Science, Offices of Basic Energy Sciences and Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program. We thank Ms. Nari Baughman for careful editing of this manuscript.
Publisher Copyright:
© 2018 American Chemical Society.

PY - 2019/2/12

Y1 - 2019/2/12

N2 - We introduce the subspace density matrix functional embedding theory (sDMFET), in which optimization of the nonlocal embedding potential and subsequent embedded correlated wave function calculations are carried out within a truncated subspace determined by a Schmidt decomposition. As compared to the original density matrix functional embedding theory [K. Yu and E. A. Carter, Proceedings of the National Academy of Sciences 2017, 114, E10861 ], the computational cost of sDMFET is significantly reduced while the accuracy is preserved. We perform test calculations for both covalently and noncovalently bound molecular systems to demonstrate the feasibility of our theory.

AB - We introduce the subspace density matrix functional embedding theory (sDMFET), in which optimization of the nonlocal embedding potential and subsequent embedded correlated wave function calculations are carried out within a truncated subspace determined by a Schmidt decomposition. As compared to the original density matrix functional embedding theory [K. Yu and E. A. Carter, Proceedings of the National Academy of Sciences 2017, 114, E10861 ], the computational cost of sDMFET is significantly reduced while the accuracy is preserved. We perform test calculations for both covalently and noncovalently bound molecular systems to demonstrate the feasibility of our theory.

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U2 - 10.1021/acs.jctc.8b00990

DO - 10.1021/acs.jctc.8b00990

M3 - Article

C2 - 30576132

AN - SCOPUS:85061399390

SN - 1549-9618

VL - 15

SP - 949

EP - 960

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 2

ER -