Year: 2026
Type: dissertation
Abstract: Neural network-based variational Monte Carlo methods have recently emerged as high-accuracy solutions to the electronic Schrödinger equation. This thesis introduces generalized neural wave functions - a single model representing the ground states of various molecules. This approach enables fast and high-accuracy electronic structure calculations by amortizing the cost over many structures. We develop generalized neural wave functions in stages from conformers to arbitrary molecules.
Author: Gao, Nicholas David
Institution: Technical University of Munich
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7123373385