The active-space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The proper choice of the active space is crucial, but a non-trivial task. In this article, we present the neural network (NN) based approach for automatic selection of active spaces, focused on transition metal systems. The training set has been formed from artificial systems composed from one transition metal and various ligands, on which we have performed DMRG and calculated single-site entropy. On the selected set of systems, ranging from small benchmark molecules up to larger challenging systems involving two metallic centers, we demonstrate that our ML models could correctly predict the importance of orbitals with the high accuracy. Also, the ML models show a high degree of transferability on systems much larger than any complex used in training procedures.
PASPT2: a size-extensive and size-consistent partial-active-space multi-state multi-reference second-order perturbation theory for strongly correlated electrons
Center for Optics Research and Engineering, Shandong University（光学研究与工程中心，山东大学）
The NewMag crystal-field code for f-element systems: Implementation for extended active spaces, second-order correlated energies, and generalisation to fn configurations
Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)（雷恩大学）；ICI-RECENT AIR
A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University（北京师范大学化学学院理论计算光化学教育部重点实验室）；Institute for Advanced Study, Beijing Normal University（北京师范大学高等研究院）
Reducing quantum resources for ADAPT-VQE via plateau-operator elimination and correlated mean-field downfolding
Faculty of Physics and Engineering Physics, University of Science（理科大学物理与工程物理学院）；Vietnam National University（越南国立大学）；Phenikaa Institute of Advanced Study (PIAS), Phenikaa University（仙芝大学先进研究院）；Institute of Advanced Technology, Vietnam Academy of Science and Technology（越南科学技术院先进技术研究所）
Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
