Work

Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation

Year: 2018

Type: article

Abstract: We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions including a variational description of scalar-relativistic effects and spin–orbit coupling from which we can calculate, for example, first-order electric and magnetic properties in a relativistic framework. While complementing our pilot implementation ( Knecht, S. J. Chem. Phys. 2014, 140, 041101 ), this work exploits all features provided by its underlying nonrelativistic DMRG implementation based on an matrix product state and operator formalism. We illustrate the capabilities of our relativistic DMRG approach by studying the ground-state magnetization, as well as current density of a paramagnetic f 9 dysprosium complex as a function of the active orbital space employed in the MPS wave function optimization.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.7b01065

Authors: Stefano Battaglia, Sebastian Keller, Stefan Knecht

Institutions: ETH Zurich, Laboratory of Physical Chemistry

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Eidgenössische Technische Hochschule Zürich

Awards: G628552264, Development of quantum chemical methods for the calculation of structures, energetics and spectroscopy of transition metal complexes