Center for Molecular Modeling - S. Ganne

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

Deriving Effective Hamiltonians for Strongly Correlated Materials: A Systematic Schrieffer-Wolff Approach

tbraeckevelt — Tue, 14 Oct 2025 09:24:05 +0000

S. Ganne, D. Vrancken, D. Verraes, N. Bultinck, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

CTEST 2025

Copenhagen Denmark

Wednesday, 18 June, 2025 to Saturday, 21 June, 2025

Abstract (private)

abstract_SW_poster.pdf

Implementing downfolding algorithms to perform quantum-mechanical simulations for strongly correlated functional materials

leen — Tue, 04 Feb 2025 13:54:16 +0000

S. Ganne

Master of Science in Engineering Physics

2024

Supervisors

Prof. Dr. ir. Veronique Van Speybroeck, Prof. Frank Verstraete

Simon Ganne

leen — Mon, 02 Oct 2023 09:13:28 +0000