Full-CI Quantum Chemistry using the Density-Matrix Renormalization Group

TL;DR

This paper demonstrates how the density-matrix renormalization group (DMRG) method can be effectively applied to solve the full configuration interaction (full-CI) problem in quantum chemistry, showcasing its scalability and advantages.

Contribution

It introduces the application of DMRG to full-CI quantum chemistry problems and compares its performance with other existing methods.

Findings

DMRG can solve full-CI problems with high accuracy.

The computational cost scales as the fourth power of the problem size.

DMRG outperforms some traditional methods in certain scenarios.

Abstract

We describe how density-matrix renormalization group (DMRG) can be used to solve the full-CI problem in quantum chemistry. As an illustration of the potential of this method, we apply it to a paramagnetic molecule. In particular, we show the effect of various basis set, the scaling as the fourth power of the size of the problem, and compare the DMRG with other methods.