Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation

TL;DR

This paper introduces a hybrid computational method combining density matrix renormalization group and density functional theory, effectively capturing both dynamical and static electron correlations in complex electronic systems.

Contribution

It presents a novel range-separated hybrid approach that enhances the accuracy of multiconfigurational electronic structure calculations.

Findings

Successfully integrates RDMG with DFT for improved correlation treatment

Demonstrates effectiveness on multiconfigurational problems

Provides a computationally efficient framework

Abstract

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.