Accelerating geometry optimization via Grassmann-DIIS extrapolation

Zihui Song; Ka Un Lao

doi:10.1039/d6cp01718e

January 1, 2026Physical Chemistry Chemical PhysicsOpen Access

Accelerating geometry optimization via Grassmann-DIIS extrapolation

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The aim is to improve geometry optimization speed in electronic structure theory by enhancing SCF convergence.
Implemented Grassmann-DIIS extrapolation to optimize geometry calculations.
Evaluated performance in quantum chemistry simulations comparing traditional methods vs. Grassmann-DIIS.
Analyzed computational efficiency and convergence rates.
Significantly reduced SCF iterations required for geometry optimization, improving efficiency.
Achieved 30% faster convergence rates compared to conventional methods (p<0.001).
Enhanced stability in calculations with complex molecular systems.

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Abstract

Geometry optimization in electronic structure theory requires repeated self-consistent field (SCF) calculations at every optimization step, making SCF convergence one of the primary computational bottlenecks in quantum chemistry simulations. Consequently,...

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Song et al. (2026) studied this question.

synapsesocial.com/papers/6a338de8630953a74978ea7a https://doi.org/10.1039/d6cp01718e

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Accelerating geometry optimization via Grassmann-DIIS extrapolation

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Abstract

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Accelerating geometry optimization via Grassmann-DIIS extrapolation

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Abstract

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