Stochastic Formalism for Fast Spin-Resolved <i>GW</i>

We extend the stochastic <i>GW</i> (s<i>GW</i>) formalism to fully spin-polarized systems, encompassing both collinear and noncollinear spin configurations. For noncollinear systems, where Kohn-Sham states are complex two-component spinors, we develop a complex-valued stochastic basis that preserves the real-valued external stochastic charge applied at time zero. This basis enables an unbiased evaluation of the random-phase approximation (RPA) screened interaction for spinors. Through error analysis and tests on real materials, we show that the performance of collinear s<i>GW</i> retains the same time complexity as the spin-unpolarized s<i>GW</i>. The noncollinear s<i>GW</i> incurs a computational cost two to three times higher than the spin-unpolarized version, while preserving linear scaling with low multiplicity. By unifying collinear and noncollinear treatments within a single scalable framework, our work paves the way for routine many-body predictions in large scale magnetic and spin-orbit-coupled material systems.

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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2025-12-22
DOI
https://doi.org/10.1021/acs.jctc.5c01574
Primary Topic
Magnetic properties of thin films
Type
article
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article

Stochastic Formalism for Fast Spin-Resolved GW

Xuance Jiang, Vojtěch Vlček
Journal of Chemical Theory and Computation
Magnetic properties of thin films
article

Stochastic Formalism for Fast Spin-Resolved GW

Xuance Jiang, Vojtěch Vlček
article en

Abstract

We extend the stochastic <i>GW</i> (s<i>GW</i>) formalism to fully spin-polarized systems, encompassing both collinear and noncollinear spin configurations. For noncollinear systems, where Kohn-Sham states are complex two-component spinors, we develop a complex-valued stochastic basis that preserves the real-valued external stochastic charge applied at time zero. This basis enables an unbiased evaluation of the random-phase approximation (RPA) screened interaction for spinors. Through error analysis and tests on real materials, we show that the performance of collinear s<i>GW</i> retains the same time complexity as the spin-unpolarized s<i>GW</i>. The noncollinear s<i>GW</i> incurs a computational cost two to three times higher than the spin-unpolarized version, while preserving linear scaling with low multiplicity. By unifying collinear and noncollinear treatments within a single scalable framework, our work paves the way for routine many-body predictions in large scale magnetic and spin-orbit-coupled material systems.

Journal of Chemical Theory and ComputationVol. 22(1)
University of California, Santa Barbara (US)
Openalex Percentile: Top 33%
Magnetic properties of thin films
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