Yi Wang
Research Professor at Penn State University
Bethlehem, Pennsylvania, United States
Summary
👤
Senior🎓
Top SchoolYi Wang is a Research Professor at Penn State University with a PhD in Materials Science from KTH and over two decades of expertise applying and developing DFT-based methods for finite-temperature materials modeling. He has authored 243+ peer-reviewed papers and built widely used tools (DFTTK, BoltzTraP2Y, YPHON, TSCforWindows) that bridge first-principles calculations, phonon/thermodynamics, and phase-field simulations. His work spans condensed matter theory, quantum chemistry, high‑T/high‑P behavior, diffusion, magnetism, and interfacial energetics, with special strength in integrating computational thermodynamics and elasticity at temperature. A seasoned programmer in Python, Fortran, C/C++/C#, Java and SQL, he routinely couples advanced codes (WIEN, VASP, ABINIT, Gaussian) into production-grade workflows and GUIs. Notably, he combines deep theoretical insight with practical software engineering to enable high-throughput prediction of thermodynamic, kinetic, and mechanical properties for oxides, ceramics, alloys and energy materials.
10 years of coding experience
8 years of employment as a software developer
Doctor of Philosophy - PhD, Materials Science, Doctor of Philosophy - PhD, Materials Science at KTH Royal Institute of TechnologyBachelor of Science - BS, Theoretical Physics, Bachelor of Science - BS, Theoretical Physics at Jilin University
English, Chinese
Github Skills (6)
temperature9
thermodynamics8
fenics8
materials-informatics8
theory8
density-functional-theory7
Programming languages (1)
Github contributions (5)
yiwang62/dfttk
Feb 2021 - Nov 2024
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
Contributions:474 pushes, 4 branches, 1 tag in 3 years 10 months
fenicsthermodynamicstheorytemperaturedensity
PhasesResearchLab/dfttk
Feb 2021 - Oct 2021
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
Contributions:9 reviews, 60 commits, 22 PRs in 7 months
fenicsthermodynamicstheorytemperaturedensity
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