FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Advanced Electronic-Structure Methods

Xinguo Ren and Matthias Scheffler

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Mission

The main objective of the Partner Group is to develop advanced correlated electronic structure methods and computer codes based on the random-phase approximation and the GW method for condensed matter materials. We are particularly interested in developing numerical techniques that facilitate low-scaling algorithms and enable large-scale calculations using the advanced methods, within  the numerical atomic orbital (NAO) basis set framework. The current focus is to design edge-cutting computational frameworks that combine electronic and vibrational self-energies to accurately model the band structures and transport properties of strongly anharmonic materials at finite temperatures.

Here you can find some current publications:

  1. R. Shi, P. Lin, M.-Y. Zhang, L. He, and X. Ren, “Subquadratic-scaling real-space random phase approximation correlation energy calculations for periodic systems with numerical atomic orbitals”, Phys. Rev. B 109, 035103 (2024).
    DOI: https://doi.org/10.1103/PhysRevB.109.035103
  2. H. Peng, S. Yang, H. Jiang, H. Weng, and X. Ren, “Basis-Set-Error-Free Random-Phase Approximation Correlation Energies for Atoms Based on the Sternheimer Equation”, J. Chem. Theory Comput. 19, 7199 (2023).
    DOI: https://doi.org/10.1021/acs.jctc.3c00668
  3. M. Tahir, T. Zhu, H. Shang, J. Li, V. Blum, and X. Ren, “Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks”, J. Chem. Theory Comput. 18, 5297 (2022).
    DOI: https://doi.org/10.1021/acs.jctc.2c00512
  4. Y. Wang, P. Rinke, and X. Ren, “Assessing the G0W0Γ0(1) Approach: Beyond G0W0 with Hedin’s Full Second-Order Self-Energy Contribution”, J. Chem. Theory Comput. 17, 5140 (2021).
    DOI: https://doi.org/10.1021/acs.jctc.1c00488
  5. X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, and M. Scheffler, “All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks”, Phys. Rev. Mater. 5, 013807 (2021).
    DOI: https://doi.org/10.1103/PhysRevMaterials.5.013807

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