Simple eigenvalue-self-consistent .

Area of Science:

• Computational Physics
• Quantum Chemistry
• Materials Science

Background:

• One-shot G0W0 calculations are widely used but can lack accuracy.
• Achieving self-consistency in GW calculations is computationally expensive for large systems.

Purpose of the Study:

• To develop a computationally inexpensive GW self-consistency method.
• To improve the accuracy of G0W0 calculations for large-scale electronic structure problems.

Main Methods:

• Implementation of a rigid scissors-like GW self-consistency approach ($\Sigma$GW).
• Application of the method to large-scale one-shot G0W0 calculations.
• Integration with stochastic-GW approaches for giant systems.

Main Results:

• $\Sigma$GW offers significant improvements over standard G0W0 with minimal computational cost.
• The method demonstrates high accuracy for molecules and extended systems like solids.
• For large systems, $\Sigma$GW results closely match coupled-cluster single double triple (CCSD(T)) and experimental data.

Conclusions:

• $\Sigma$GW provides a highly accurate and efficient route to self-consistent GW calculations.
• The method is particularly beneficial for studying large and complex electronic systems.
• This approach opens possibilities for accurate electronic structure calculations on unprecedented system sizes.