The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges

TL;DR

This paper reviews the recent advancements and challenges of the density matrix renormalization group (DMRG) method in quantum chemistry, emphasizing its rapid development, applications, and potential future directions.

Contribution

It provides a comprehensive overview of DMRG's evolution, strengths, weaknesses, and new application areas like time-dependent methods and vibrational spectroscopy.

Findings

DMRG has become a key method for large-scale multiconfigurational calculations.

The paper discusses methods to incorporate dynamical correlation.

Emerging applications include time-dependent DMRG and vibrational spectroscopy.

Abstract

In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison to other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, in particular its time-dependent formulation and the application to vibrational spectroscopy.