Computational Materials Science
Wei Chen
Developing first-principles electronic-structure methods and high-throughput workflows for materials discovery, connecting accurate theory with practical questions in semiconductors, quantum materials, complex alloys, and sustainable energy systems.
- Current role Chercheur qualifie at UCLouvain
- Methods Hybrid DFT, GW, defect physics, ML-driven screening
- Computing Python, Fortran, Bash, HPC, scientific software
Research
From electronic structure to materials discovery
At the intersection of quantum-mechanical accuracy, defect physics, and data-intensive exploration of complex materials spaces.
Electronic-structure theory
Development and assessment of hybrid density functionals, dielectric-dependent approaches, GW methods, and vertex corrections for condensed-matter systems.
- Hybrid functionals
- GW
- Vertex corrections
Defects and quantum states
First-principles analysis of point defects, band-edge alignment, and optically active centers in semiconductors and low-dimensional materials.
- Defect levels
- Semiconductors
- Quantum defects
High-throughput discovery
Computational screening pipelines for ferromagnetic semiconductors, high-entropy alloys, and materials with targeted electronic or thermodynamic behavior.
- Materials screening
- Big-data thermodynamics
- Workflow automation
Energy materials
Theory-driven studies of kesterites, photocatalytic materials, perovskites, and related systems relevant to photovoltaics and sustainable energy conversion.
- Photovoltaics
- Photocatalysis
- Complex oxides
Software
Code development for scientific research
Contributions to both large community codes and focused research tools, with emphasis on methods robust enough for production-scale studies.
GCMC
Grand Canonical Monte Carlo code with replica exchange and hybrid MC/MD support for ASE-compatible machine-learned interatomic potentials.
- ASE
- Replica exchange
- MLIPs
ABINIT
Contributions spanning exchange-correlation kernels, vertex corrections, and method development for high-accuracy electronic-structure calculations.
- Many-body methods
- Method development
- Production code
Quantum ESPRESSO
Implementation work on range-separated hybrid functionals and related capabilities for plane-wave first-principles simulations.
- Range-separated hybrids
- Plane waves
- First principles
Research tooling
Python packages and web tooling including FNV for charged defect corrections and alloy-stability platforms for high-throughput prediction.
- FNV
- Python
- Web workflows
Experience
Academic profile
Combining method development, application-driven modeling, and long-term stewardship of scientific codebases across collaborative research environments.
Chercheur qualifie, IMCN - MODL Pole
Research on sustainable energy materials, machine learning for materials, dielectric-dependent hybrid functionals, and maintenance of local scientific software.
Atomic Scale Simulation
Developed electronic-structure methods for GW and hybrid functionals, including vertex-correction strategies for high-accuracy band-gap calculations.
Dr. rer. nat. in Physics
Graduated summa cum laude with a research focus on first-principles electronic structure.
MSc in Electrical Engineering and BSc in Physics
Training that connects physics foundations with applied modeling and computational problem solving.
Publications
Selected work
A few representative papers across defects, alloys, spintronics, and electronic-structure theory. A complete list is available on Google Scholar.
Native point defects in HgCdTe infrared detector material: identifying deep centers from first principles
Identifies intrinsic deep centers in HgCdTe using a dielectric-dependent hybrid functional with spin-orbit coupling.
Read paperA map of single-phase high-entropy alloys
Builds a large-scale computational map for understanding and predicting single-phase high-entropy alloys.
Read paperOrigin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder
Clarifies how cation disorder limits kesterite performance and reframes a central question in thin-film photovoltaics.
Read paperHigh-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics
Combines screening and materials physics to identify a promising concentrated ferromagnetic semiconductor for spin transport.
Read paperAccurate band gaps of extended systems via efficient vertex corrections in GW
Introduces an efficient route to improved quasiparticle band gaps beyond standard GW calculations.
Read paper