| Title: |
QE-CONVERSE: An open-source package for the quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters |
| Authors: |
Fioccola, S.; Giacomazzi, L.; Ceresoli, D.; Richard, N.; Hémeryck, Anne; Martin-Samos, L. |
| Contributors: |
Équipe Modélisation Multi-niveaux des Matériaux (LAAS-M3); Laboratoire d'analyse et d'architecture des systèmes (LAAS); Université Toulouse Capitole (UT Capitole); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse); Institut National des Sciences Appliquées (INSA)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Institut National des Sciences Appliquées (INSA)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Université Toulouse - Jean Jaurès (UT2J); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Université de Toulouse (EPE UT); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Université Toulouse Capitole (UT Capitole); Communauté d'universités et établissements de Toulouse (Comue de Toulouse); CNR Istituto Officina dei Materiali (IOM); National Research Council of Italy; Istituto di Scienze e Tecnologie Chimiche “Giulio Natta” (SCITEC); Centre d'études scientifiques et techniques d'Aquitaine (CESTA-CEA) (CESTA); Direction des Applications Militaires (DAM); Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA); Project SQQS (ab initio control of defects for quantum bits: screening, quantifying, qualifying and selecting) Defi Cle Region Institut Quantique Occitanie; from the NextGenerationEU European initiative through the Italian Ministry of University and Research, PNRR Mission 4, Component 2 - ICSC Italian National Center for High Performance Computing, big data and quantum computing - spoke 7, project code HPC (Centro Nazionale 01 CN0000013) CUP B93C22000620006 |
| Source: |
ISSN: 0010-4655. |
| Publisher Information: |
CCSD; Elsevier |
| Publication Year: |
2026 |
| Collection: |
Université Toulouse III - Paul Sabatier: HAL-UPS |
| Subject Terms: |
orbital magnetization; Quantum ESPRESSO; Ab-initio; NMR; EPR; EPR NMR Ab-initio orbital magnetization Quantum ESPRESSO; [PHYS]Physics [physics] |
| Description: |
International audience ; Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its straightforward calculation in finite systems, the computation in periodic systems poses challenges due to the ill-defined position operator and surface current contributions. The modern theory of orbital magnetization, formulated in the Wannier representation and implemented within the Density Functional Theory (DFT) framework, offers an accurate solution through the “converse approach.” In this paper, we introduce Image 1, a refactored and modular implementation of the converse method, designed to replace the outdated routines from Quantum ESPRESSO (version 3.2). Image 2 integrates recent advancements in computational libraries, including scaLAPACK and ELPA, to enhance scalability and computational efficiency, particularly for large supercell calculations. While Image 3 incorporates these improvements for scalability, the main focus of this work is provide the community with a performing and accurate first principles orbital magnetization package to compute properties such as Electron Paramagnetic Resonance (EPR) g-tensors and Nuclear Magnetic Resonance (NMR) chemical shifts, specially in systems where perturbative methods fail. We demonstrate the effectiveness of Image 4 through several benchmark cases, including the NMR chemical shift of 27Al in alumina and 17O and 29Si in α-quartz, as well as the EPR g-tensor of radicals and substitutional nitrogen defects in silicon. In all cases, the results show excellent agreement with theoretical and experimental data, with significant improvements in accuracy for EPR calculations over the linear response approach. The Image 5 package, fully compatible with the latest Quantum ESPRESSO versions, opens new possibilities for studying complex materials with enhanced precision. |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| DOI: |
10.1016/j.cpc.2025.109891 |
| Availability: |
https://laas.hal.science/hal-05515038; https://laas.hal.science/hal-05515038v1/document; https://laas.hal.science/hal-05515038v1/file/Release_Converse.pdf; https://doi.org/10.1016/j.cpc.2025.109891 |
| Rights: |
https://creativecommons.org/licenses/by-nc-nd/4.0/ ; info:eu-repo/semantics/OpenAccess |
| Accession Number: |
edsbas.1A6A656F |
| Database: |
BASE |