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Stochastic Formalism for Fast Spin-Resolved GW.

Xuance Jiang1,2, Vojtech Vlcek1,2

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Summary
This summary is machine-generated.

We extended the stochastic GW (sGW) method to include spin-polarized systems. This advancement allows for accurate calculations in magnetic materials, improving computational predictions.

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Area of Science:

  • Condensed Matter Physics
  • Computational Materials Science
  • Quantum Chemistry

Background:

  • The stochastic GW (sGW) formalism is a powerful tool for electronic structure calculations.
  • Previous sGW methods were limited to spin-unpolarized systems.
  • Accurate modeling of magnetic materials requires handling spin-polarized electronic states.

Purpose of the Study:

  • To extend the sGW formalism to fully spin-polarized systems, including both collinear and noncollinear spin configurations.
  • To develop a computational framework for accurate many-body predictions in magnetic materials.

Main Methods:

  • Development of a complex-valued stochastic basis for noncollinear spin systems.
  • Unbiased evaluation of the random-phase approximation (RPA) screened interaction for spinors.
  • Error analysis and testing on real material systems.

Main Results:

  • The collinear sGW method maintains the same time complexity as spin-unpolarized sGW.
  • Noncollinear sGW is computationally 2-3 times more expensive than spin-unpolarized sGW but scales linearly with low multiplicity.
  • A unified, scalable framework for both collinear and noncollinear spin-polarized systems is established.

Conclusions:

  • The extended sGW formalism enables routine many-body predictions for large-scale magnetic and spin-orbit-coupled materials.
  • This work significantly advances the capability of computational materials science for spintronic applications.