Center for Molecular Modeling - L. Vanderstraeten

Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks

leen — Mon, 18 Aug 2025 07:56:32 +0000

D. Vrancken, S. Ganne, D. Verraes, T. Braeckevelt, L. Devos, L. Vanderstraeten, J. Haegeman, V. Van Speybroeck

Journal of Chemical Theory and Computation

21, 16, 7830-7844

2025

Abstract

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the constrained random phase approximation to construct an effective multiband Hubbard model, which is subsequently solved using tensor networks. Our work focuses on one-dimensional and quasi-one-dimensional materials, for which we employ the machinery of matrix product states. We apply this framework to the conjugated polymers trans-polyacetylene and polythiophene, as well as the quasi-one-dimensional charge-transfer insulator Sr₂CuO₃. The predicted band gaps show quantitative agreement with state-of-the-art computational techniques and experimental measurements. Beyond band gaps, tensor networks provide access to a wide range of physically relevant properties, including spin magnetization and various excitation energies. Their flexibility supports the implementation of complex Hamiltonians with longer-range interactions, while the bond dimension enables systematic control over accuracy. Furthermore, the computational cost scales efficiently with system size, demonstrating the framework’s scalability.

DOI

http://dx.doi.org/10.1021/acs.jctc.5c00796

Private attachment

vrancken-et-al-2025-quantitative-description-of-strongly-correlated-materials-by-combining-downfolding.pdf

Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks

daan — Tue, 14 Oct 2025 14:42:24 +0000

D. Vrancken, S. Ganne, D. Verraes, T. Braeckevelt, L. Devos, L. Vanderstraeten, J. Haegeman, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

International Conference on Strongly Correlated Quantum Materials (ICSCQM)

Hvar, Croatia

Sunday, 12 October, 2025 to Friday, 17 October, 2025

Abstract (private)

abstract_DaanVrancken.pdf

DFT+TN: A new method to accurately model complex materials from first principles

tbraeckevelt — Tue, 14 Oct 2025 09:27:21 +0000

S. Ganne, D. Vrancken, D. Verraes, T. Braeckevelt, L. Devos, L. Vanderstraeten, J. Haegeman, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

FEARS 2025

Ghent Belgium

Monday, 13 October, 2025

Abstract (private)

abstact.pdf

Simulating the entanglement dynamics in metal-organic frameworks: a marriage between density functional theory and tensor networks

leen — Mon, 21 Mar 2022 09:21:24 +0000

The mystery of high-temperature superconductivity: ab-initio calculations using density-functional theory, downfolding and tensor networks

leen — Mon, 21 Mar 2022 08:53:35 +0000

Investigating electron correlation effects via advanced many-body techniques to describe the photovoltaic properties of complex perovskites

leen — Thu, 17 Mar 2022 13:33:06 +0000

Increasing the accuracy of quantum-mechanical simulations for strongly correlated functional materials by designing effective Hamiltonians

leen — Thu, 17 Mar 2022 12:26:48 +0000