Title: A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1]; ORCiD logo [2];  [3];  [2]
  1. Univ. of Chicago, IL (United States)
  2. Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
  3. Univ. of California, Davis, CA (United States)
+ Show Author Affiliations

In this work, we describe a finite-field approach to compute density response functions, which allows for efficient G0W0 and G0W0Γ0 calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. Lastly, we present results for the electronic properties of molecules and solids and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from G0W0Γ0 calculations, as a function of the basis set used to represent the dielectric matrix.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-05CH11231; AC02-06CH11357
OSTI ID:
1493730
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 15; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (4)

First-principles studies of strongly correlated states in defect spin qubits in diamond journal January 2020
Quantum Embedding Theory for Strongly-correlated States in Materials text January 2021
Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices journal December 2019
Improving the efficiency of $G_0W_0$ calculations with approximate spectral decompositions of dielectric matrices text January 2019

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