5 papers
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion +5
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic ba…
Natural-Orbital-Based Neural Network Configuration Interaction
Louis Thirion, Yorick L. A. Schmerwitz, Max Kroesbergen +5
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion.…
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Yorick L. A. Schmerwitz, Louis Thirion, Gianluca Levi +4
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective…
SOLAX: A Python solver for fermionic quantum systems with neural network support
Louis Thirion, Philipp Hansmann, Pavlo Bilous
Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art mac…
Neural-network-supported basis optimizer for the configuration interaction problem in quantum many-body clusters: Feasibility study and numerical proof
Pavlo Bilous, Louis Thirion, Henri Menke +3
A deep-learning approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is developed. We…