New paper on Wavefunction Optimization by Nibbi, Frediani, Dinvay and Mendl

In this contribution Evgueni Dinvay and Luca Frediani, in collaboration with Martina Nibbi and Christian Mendl from the Technical University of Munich, have combined the Multiwavelet approach for direct orbital optimization with the Density Matrix Renormalization Group (DMRG) to deal with corelation.

Figure showing a orbital optimazation by curves, formula and a molecules model .

Figure: J. Phys. Chem. A 2025, 129, 47, 11041-11052

By Martina Nibbi, Luca Frediani, Evgueni Dinvay and Christian B. Mendl

Published Nov. 13, 2025

Paper

Published 13th November 2025:

Wavefunction Optimization at the Complete Basis Set Limit with Multiwavelets and DMRG

Multiwavelets (MWs) are a powerful mathematical method to describe functions up to any arbitrary precision. In particular we are able to optimize orbitals and denisties for Hartree-Fock and Density Functional Theory calculations. However, including correlation has so far proved challenging.

In a recent work (https://pubs.acs.org/doi/10.1021/acs.jctc.3c00732) it was demonstrated how to combine a multiconfigurational approach with MWs. We have demonstrated how the same approach can be combined with the Density Matrix Renormalization Group (DMRG). This work will open the way to more extensive inclusion of correlation within the Multiwavelet framework.

Funding

Munich Quantum Valley, section K5 Q-DESSI.
Bavarian state government with funds from the Hightech Agenda Bayern Plus.
Hylleraas centre, 262695
Computational resources from Sigma2 (nn14654k)

Tags: Hylleraas Centre, luca Frediani, Evgueni Dinvay, Martina Nibbi, Christian B. Mendl, DMRG, Multiwavelets, correlation, direct opimization

Published Nov. 13, 2025 3:10 PM - Last modified Dec. 9, 2025 3:08 PM