New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

TL;DR

This paper reviews the development of a new computational toolbox that implements advanced quantum chemical methods, specifically the density matrix renormalization group, for accurately studying molecules with strong electron correlation.

Contribution

It introduces a second-generation algorithm for the density matrix renormalization group, enhancing ab initio calculations for strongly correlated molecules.

Findings

Improved accuracy in modeling dense-lying frontier orbitals

Enhanced computational efficiency of the DMRG implementation

Versatile toolkit for complex molecular systems

Abstract

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.