Hybrid CI-NEB/MMF method with Hessian alignment cuts energy and force calculations by 57% on Baker-Chan benchmarks and 31% on heptamer/Pt(111) transitions.
Efficient implementation of gaussian process regression accelerated saddle point searches with application to molecular reactions, May 2025
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Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
Hybrid CI-NEB/MMF method with Hessian alignment cuts energy and force calculations by 57% on Baker-Chan benchmarks and 31% on heptamer/Pt(111) transitions.