One-Shot GW Transport Calculations: A Charge-Conserving Solution.

Area of Science:

• Physics
• Chemistry
• Materials Science

Background:

• Transport measurements characterize nanoscale systems.
• Landauer formula and Meir-Wingreen expression are used for current calculations.
• Exact Green's function is computationally intensive.

Purpose of the Study:

• To develop a computationally efficient method for calculating electric and thermal currents.
• To provide an alternative to computationally expensive methods for interacting nanoscale systems.
• To ensure current conservation while accounting for interactions.

Main Methods:

• Summing the lowest-order self-energy to all orders (one-shot GW approximation).
• Incorporating self-energy and vertex corrections.
• Developing new expressions for electric and thermal currents.

Main Results:

• The one-shot GW approximation provides accurate expressions for electric and thermal currents.
• The method accounts for self-energy and vertex corrections, ensuring current conservation.
• The approach captures essential interaction effects in transport properties.

Conclusions:

• The one-shot GW approximation is a powerful and computationally feasible tool for studying transport in interacting nanoscale systems.
• This method offers a practical alternative when exact solutions are unattainable.
• The developed formulas are valuable for characterizing complex quantum systems.