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Exploring Coupled Cluster Green's Function as a Method for Treating System and Environment in Green's Function

Avijit Shee1, Chia-Nan Yeh2, Dominika Zgid1

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|January 6, 2022
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Coupled cluster Green's function (GFCC) methods show accuracy for small impurity problems within self-energy embedding theory. Larger problems require higher GFCC ranks for reliable results and improved total energies.

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Area of Science:

  • Quantum chemistry
  • Computational condensed matter physics

Background:

  • Self-energy embedding theory (SEET) is a powerful framework for electronic structure calculations.
  • Coupled cluster Green's function (GFCC) methods offer a way to treat electron correlation.

Purpose of the Study:

  • To investigate the performance of GFCC within the SEET framework for treating system and environment.
  • To analyze GFCC as an impurity solver for transition metal oxides.
  • To determine the scalability and accuracy of GFCC with increasing impurity problem size.

Main Methods:

  • Application of GFCC to treat the system or environment in SEET.
  • Testing GFCC as an impurity solver on transition metal oxides.
  • Analysis of total energies and self-energies for varying impurity sizes.

Main Results:

  • GFCC treatment of the environment in SEET did not improve total energies compared to standard coupled cluster.
  • GFCC demonstrated high accuracy for small impurity problems.
  • Solver performance degraded for larger impurity problems, impacting ground state solutions and self-energies.

Conclusions:

  • Higher-rank GFCC solvers are necessary for accurate treatment of larger impurity problems within SEET.
  • Natural orbitals are preferable to symmetrized atomic orbitals for total energy calculations in this context.