Showing physics.comp-phShow all
2 papers · 1 filter
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-ph2024
Transferable Neural Wavefunctions for Solids
Leon Gerard, Michael Scherbela, Halvard Sutterud +2
Deep-Learning-based Variational Monte Carlo (DL-VMC) has recently emerged as a highly accurate approach for finding approximate solutions to the many-electron Schrödinger equation…