Neural Wave Function

Neural wave functions leverage artificial neural networks to approximate the complex wave functions describing quantum many-body systems, aiming to improve the accuracy and efficiency of solving the Schrödinger equation for molecules and other quantum systems. Current research focuses on developing more generalizable and computationally efficient architectures, such as those based on Pfaffians or score-based models, and incorporating graph neural networks to handle diverse molecular structures. These advancements enable more accurate calculations of ground-state energies and other properties, impacting fields like quantum chemistry and materials science by facilitating the study of complex systems previously intractable with traditional methods.