2017/10/23 by Stefano Battaglia, Battaglia, Stefano, Sebastian Keller +3 · 2 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Physics of Superconductivity and Magnetism #Quantum Physics (quant-ph) #Spectroscopy and Quantum Chemical Studies #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.1710.08301
openalex publication_date 2017/10/23 · openalex created_date 2022/08/14 · openalex updated_date 2026/07/28
We present an implementation of the relativistic quantum-chemical density\nmatrix renormalization group (DMRG) approach based on a matrix-product\nformalism. Our approach allows us to optimize matrix product state (MPS) wave\nfunctions including a variational description of scalar-relativistic effects\nand spin-orbit coupling from which we can calculate, for example, first-order\nelectric and magnetic properties in a relativistic framework. While\ncomplementing our pilot implementation (S. Knecht et al., J. Chem. Phys., 140,\n041101 (2014)) this work exploits all features provided by its underlying\nnon-relativistic DMRG implementation based on an matrix product state and\noperator formalism. We illustrate the capabilities of our relativistic DMRG\napproach by studying the ground-state magnetization as well as current density\nof a paramagnetic f9 dysprosium complex as a function of the active orbital\nspace employed in the MPS wave function optimization.\n