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Yiming Zhang

PhD Researcher inComputational Materials Science

UCLouvain · Belgium

Research

aiida-project · shared project boundary

↩ Results and provenance return to the project, refining the hypothesis and guiding the next calculation.

Make assumptions comparable

aiida-project brings the scientific question and everything needed to investigate it into one portable project boundary.

What is captured

Structures, numerical settings, physical approximations, experimental references, workflow versions, and interpretation notes.

Research value

Differences become explicit hypotheses to test instead of disappearing across scripts, folders, and undocumented choices.

↗ aiida-project

Papers & preprints

Superconductivity · high-throughputCharting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compoundsA systematic map of BCS superconductors among experimentally known compounds.
PRX Energy↗
Superconductivity · mechanicsIn search of novel ductile superconductorsA search for candidate materials that combine superconductivity with mechanical ductility.
arXiv · 2026↗

Research experience

PhD Researcher in Computational Materials Science

2023 — Present

UCLouvain · Belgium

  • Developed automated first-principles workflows for high-throughput screening of superconducting and mechanically ductile materials.
  • Performed DFT, DFPT, phonon, electron-phonon, and Eliashberg calculations with Quantum ESPRESSO and EPW.
  • Built and maintained AiiDA workflows for relaxation, electronic structure, Wannierisation, phonons, superconductivity, and mechanical properties.
  • Developed Python tools for data analysis, convergence studies, provenance tracking, and property extraction from computational datasets.
  • Designed high-throughput protocols and executed large-scale simulations on European HPC systems.
  • Investigated relationships between superconductivity, elastic moduli, ductility descriptors, and generalized stacking-fault energies.

Education

M.Sc. in Optical Engineering

Fudan University · Shanghai, China

2020 — 2023

B.Sc. in Optoelectronic Information Science and Engineering

Fudan University · Shanghai, China

2016 — 2020

Awards

  • FRIA Fellowship, F.R.S.-FNRS, Belgium · 2023
  • Outstanding Graduate Student of Shanghai · 2023
  • Ruijun Scholarship · 2023
  • National Scholarship · 2022

Conferences & presentations

7th Psi-k Conference ↗

SwissTech Convention Center, EPFL · Lausanne, Switzerland

Poster: “High-throughput Search for Novel BCS Ductile Superconductors”

Footprints

Contact

Let’s talk about AI for materials discovery.

Scientific collaborationResearch softwareAI for Materials
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