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A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation
He Ma1,2, Marco Govoni1,3, Francois Gygi4
1Institute for Molecular Engineering , University of Chicago , Chicago , Illinois 60637 , United States.
Journal of Chemical Theory and Computation
|December 7, 2018
Summary
A new finite-field method enables efficient electronic property calculations beyond the random phase approximation. This approach improves quasiparticle energy convergence in G0W0 calculations for molecules and solids.
Area of Science:
- Computational physics
- Quantum chemistry
- Materials science
Background:
- Density response functions are crucial for understanding electronic properties.
- Existing methods for GW calculations can be computationally intensive and face convergence challenges.
Purpose of the Study:
- To introduce a novel finite-field approach for computing density response functions.
- To enable efficient G0W0 and G0W0Γ0 calculations beyond the random phase approximation.
- To address slow convergence issues in quasiparticle energy calculations.
Main Methods:
- Development of a finite-field approach for density response functions.
- Application to G0W0 and G0W0Γ0 calculations.
- Integration with density functional theory using hybrid functionals.
- Analysis of electronic properties for molecules and solids.
Main Results:
- Demonstrated efficient computation of density response functions.
- Achieved accurate G0W0 and G0W0Γ0 calculations beyond the random phase approximation.
- Presented electronic properties of various molecules and solids.
- Developed a scheme to accelerate the convergence of quasiparticle energies.
Conclusions:
- The finite-field approach offers an efficient and versatile tool for electronic structure calculations.
- The method is readily applicable to hybrid functional-based density functional calculations.
- The proposed scheme effectively overcomes convergence limitations in G0W0Γ0 calculations.
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