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Motion: Add citation for BFGS model Hessian (#5286)

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Ole Schütt 2026-05-26 00:10:40 +02:00 • committed by GitHub
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docs/methods/optimization/geometry_and_cell_opt.md
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@ -145,7 +145,9 @@ trust radius for quasi-Newton methods and the line-search settings for conjugate
the optimization takes overly large steps, oscillates, or becomes unstable, the
[TRUST_RADIUS](#CP2K_INPUT.MOTION.GEO_OPT.BFGS.TRUST_RADIUS) in the `BFGS` subsection is often the
first parameter to reduce. A smaller trust radius makes the optimization more conservative; an
excessively small value can make convergence slow.
excessively small value can make convergence slow. The number of required iterations can often be
reduced by enabling the [USE_MODEL_HESSIAN](#CP2K_INPUT.MOTION.GEO_OPT.BFGS.USE_MODEL_HESSIAN)
option.
- `LBFGS` is the limited-memory variant and is usually more suitable for large systems where storing
a full approximate Hessian would be expensive. It also has a
[TRUST_RADIUS](#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.TRUST_RADIUS) control. This can be useful for