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physics.comp-ph2025
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
Michael Scherbela, Nicholas Gao, Philipp Grohs +1
We present finite-range embeddings (FiRE), a novel wave function ansatz for accurate large-scale ab-initio electronic structure calculations. Compared to contemporary neural-networ…
physics.comp-ph2023★ 3 cited
Towards a Foundation Model for Neural Network Wavefunctions
Michael Scherbela, Leon Gerard, Philipp Grohs
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schrödinger equat…