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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…
physics.comp-ph2021★ 3 cited
Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks
Michael Scherbela, Rafael Reisenhofer, Leon Gerard +2
Accurate numerical solutions for the Schrödinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poo…