Fully-automated construction of Maximally Localized Wannier Functions: High-Throughput calculations of material properties

ORAL

Abstract

Maximally localized Wannier functions (MLWFs) are increasingly used in the computation of advanced properties of materials from first principles and as a localized basis for accurate beyond-DFT methods [1].
Conventionally, MLWFs are obtained by performing a multi-objective non-convex optimization [1]. In the case of MLWFs that represent so-called "entangled bands", e.g. for metals, the MLWFs may depend on the trial orbitals used to initiate the optimization. Consequently, automatic generation of MLWFs within high-throughput workflows is hindered by the need for user intervention in the selection of the initial guess.
A recently developed approach, the "selected columns of density matrix" (SCDM) algorithm [2] for obtaining localized Wannier functions does not require any initial guess and, by introducing only two parameters, is also applicable to the case of entangled bands.
We have implemented SCDM in a fully-integrated framework that combines the AiiDA workflow management platform, Quantum ESPRESSO and Wannier90 to achieve user-intervention-free construction of MLWFs. This work paves the way for high-throughput computation of advanced materials properties with Wannier functions.
Refs.
1 Rev. Mod. Phys. 84 1419 (2012)
2 J. Comp. Phys. 334 1-15 (2017)

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Presenters

  • Valerio Vitale

    Canvedish Laboratory, Department of Physics, University of Cambridge

Authors

  • Valerio Vitale

    Canvedish Laboratory, Department of Physics, University of Cambridge

  • Giovanni Pizzi

    Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne

  • Antimo Marrazzo

    Ecole polytechnique federale de Lausanne, Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne

  • Jonathan Yates

    Department of Materials, University of Oxford

  • Nicola Marzari

    Materials Science & Engineering, École polytechnique fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne,, Ecole polytechnique federale de Lausanne, EPFL STI IMX THEOS, Ecole polytechnique federale de Lausanne, Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, THEOS, Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne, Switzerland

  • Arash A Mostofi

    Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Imperial College London, Materials and Physics, Imperial College London, Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK, Department of Materials and Department of Physics, Imperial College London