# Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning

**Authors:** Pavlo Golub, Chao Yang, Vojtěch Vlček, Libor Veis

PMC · DOI: 10.1021/acs.jpclett.5c00207 · The Journal of Physical Chemistry Letters · 2025-03-24

## TL;DR

This paper shows how machine learning can improve the efficiency of a quantum chemistry method for studying complex systems.

## Contribution

A simple ML model is shown to significantly enhance the performance of the quantum chemical DMRG method.

## Key findings

- A simple ML model can boost the performance of the DMRG method.
- High computational efficiency is maintained without sacrificing accuracy.
- The Δ-ML approach is promising for quantum chemical calculations.

## Abstract

The use of machine
learning (ML) to refine low-level theoretical
calculations to achieve higher accuracy is a promising and actively
evolving approach known as Δ-ML. The density matrix renormalization
group (DMRG) is a powerful variational approach widely used for studying
strongly correlated quantum systems. High computational efficiency
can be achieved without compromising accuracy. Here, we demonstrate
the potential of a simple ML model to significantly enhance the performance
of the quantum chemical DMRG method.

## Full-text entities

- **Diseases:** MPGNN (MESH:D015441)
- **Chemicals:** nitrogen (MESH:D009584), DMRG (-), carbon (MESH:D002244), PAH (MESH:D011084), I (MESH:D007455), benzene (MESH:D001554)

## Full text

_Full body text omitted from this summary view._ Fetch the complete paper as Markdown: https://tomesphere.com/paper/PMC11973911/full.md

## Figures

12 figures with captions in the complete paper: https://tomesphere.com/paper/PMC11973911/full.md

## References

39 references — full list in the complete paper: https://tomesphere.com/paper/PMC11973911/full.md

---
Source: https://tomesphere.com/paper/PMC11973911