A Stoner-inspired preconditioner based on non-interacting susceptibility that neglects orbital variations reduces SCF iterations in magnetic KS-DFT near phase transitions.
Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method,
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cond-mat.mtrl-sci 2years
2026 2verdicts
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A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.
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Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory
A Stoner-inspired preconditioner based on non-interacting susceptibility that neglects orbital variations reduces SCF iterations in magnetic KS-DFT near phase transitions.
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Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.