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

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 new computational toolbox 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.

Keywords

• Ab initio quantum chemistry
• Dmrg
• Matrix product operators
• Strong electron correlation
• Tensor network states