Configuration interaction trained by neural networks: Application to model polyaromatic hydrocarbons

• Published in: The Journal of chemical physics Vol. 154; no. 9; p. 094117
• Main Authors: Ghosh, Sumanta K, Rano, Madhumita, Ghosh, Debashree
• Format: Journal Article
• Language: English
• Published: United States 07.03.2021
• ISSN: 1089-7690
• DOI: 10.1063/5.0040785

The main bottleneck of a stochastic or deterministic configuration interaction method is determining the relative weights or importance of each determinant or configuration, which requires large scale matrix diagonalization. Therefore, these methods can be improved significantly from a computational standpoint if the relative importance of each configuration in the ground and excited states of molecular/model systems can be learned using machine learning techniques such as artificial neural networks (ANNs). We have used neural networks to train the configuration interaction coefficients obtained from full configuration interaction and Monte Carlo configuration interaction methods and have tested different input descriptors and outputs to find the more efficient training techniques. These ANNs have been used to calculate the ground states of one- and two-dimensional Heisenberg spin chains along with Heisenberg ladder systems, which are good approximations of polyaromatic hydrocarbons. We find excellent efficiency of training and the model this trained was used to calculate the variational ground state energies of the systems.