This article briefly overviews the scientific activities of the Molecular Quantum (electro-)Dynamics (MQD) Research Group in Budapest. Since its foundation in 2016, the MQD group has worked on molecular spectroscopy and molecular physics topics with primary applications and relevance to high-resolution and precision spectroscopy.
A brief pedagogical overview of recent advances in tensor network state methods are presented that have the potential to broaden their scope of application radically for strongly correlated molecular systems. These include global fermionic mode optimization, i.e., a general approach to find an optimal matrix product state (MPS) parametrization of a quantum many-body wave function with the minimum number of parameters for a given error margin, the restricted active space DMRG-RAS-X method, multi-orbital correlations and entanglement, developments on hybrid CPU-multiGPU parallelization, and an efficient treatment of non-Abelian symmetries on high-performance computing (HPC) infrastructures. Scaling analysis on NVIDIA DGX-A100 platform is also presented.
