2 papers
physics.chem-ph2025
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Adam Foster, Zeno Schätzle, P. Bernát Szabó +7
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multi…
physics.chem-ph2025
Partitioning the electronic wave function using deep variational Monte Carlo
Matěj Mezera, Paolo A. Erdman, Zeno Schätzle +2
We propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ansätze based on generalized product functions. This approach effect…