Author

Zeno Schätzle

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Open access Jun 2025

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multireference methods in particular suffer from large computational cost, which under the normal paradigm has to be paid anew for each system at...

Adam Foster, Zeno Schätzle, P. B. Szabó et al. · Nature Communications · 28 citations · ⚡2

Open access Aug 2026

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

This work turns the idea of amortizing the cost of solving the Schrödinger equation over many molecules into a practical approach in quantum chemistry with Orbformer, a transferable wavefunction model pretrained on 22,000 equilibrium and dissociating structures that can be fine-tuned on unseen molecules reaching an acc...

Adam Foster, Zeno Schätzle, P. B. Szabó et al. · Nature Communications · 0 citations