Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Journal of Chemical Theory and Computation
Hung Q PhamLaura Gagliardi

Abstract

Density matrix embedding theory (DMET) [ Phys. Rev. Lett. 2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Despite its success in many quantum lattice models, the extension of DMET to real chemical systems has been tested only on selected cases. Herein, we introduce the use of the complete active space self-consistent field (CASSCF) method as a correlated impurity solver for DMET, leading to a method called CAS-DMET. We test its performance in describing the dissociation of H-H single bonds in a H10 ring model system and an N═N double bond in azomethane (CH3-N═N-CH3) and pentyldiazene (CH3(CH2)4-N═NH). We find that the performance of CAS-DMET is comparable to CASSCF with different active space choices when single-embedding DMET corresponding to only one embedding problem for the system is used. When multiple embedding problems are used for the system, the CAS-DMET is in good agreement with CASSCF for the geometries around the equilibrium, but not in equal agreement at bond dissociation.

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Citations

May 24, 2019·The Journal of Chemical Physics·Tina N MihmJames J Shepherd
Dec 10, 2020·The Journal of Chemical Physics·Henry K TranTroy Van Voorhis
Jan 23, 2021·The Journal of Chemical Physics·Nan He, Francesco A Evangelista
Dec 17, 2020·Chemical Reviews·Kade Head-MarsdenPrineha Narang
May 7, 2021·Journal of Chemical Theory and Computation·Hong-Zhou YeTroy Van Voorhis
Aug 21, 2019·The Journal of Physical Chemistry Letters·Riddhish PandharkarLaura Gagliardi
Jun 27, 2020·Journal of Chemical Theory and Computation·Hong-Zhou YeTroy Van Voorhis
Jan 29, 2019·Journal of Chemical Theory and Computation·Tianyu ZhuTroy Van Voorhis
Oct 4, 2019·The Journal of Physical Chemistry Letters·Hong-Zhou Ye, Troy Van Voorhis
Dec 10, 2019·Journal of Chemical Theory and Computation·Hung Q PhamLaura Gagliardi
Dec 10, 2019·Journal of Chemical Theory and Computation·Zhi-Hao CuiGarnet Kin-Lic Chan
Jul 26, 2019·Journal of Chemical Theory and Computation·Hong-Zhou YeTroy Van Voorhis
Nov 30, 2021·The Journal of Physical Chemistry Letters·Abhishek MitraLaura Gagliardi

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