Yang Wang

Senior Computational Scientist




Yang obtained his B.S. in theoretical physics from University of Science and Technology of China; his M.E. in Electron Physics from Institute of Electronics, Chinese Academy of Sciences; and his Ph.D. in physics from Florida Atlantic University. He did postdoctoral research in computational materials science and alloy theory at the Metals and Ceramics Division, Oak Ridge Nation Laboratory. He joined the PSC in 1996. He is currently the Principal Investigator of the MuST project (https://github.com/mstsuite/MuST/wiki/MuST-Framework-Project). 

Research Interests

Ab initio electronic structure calculation methods, density functional theory, multiple scattering theory, high entropy alloys, electronic and spin transport calculations, dynamical mean field theory, and high performance computing.

General Interests

Chinese history and literature, opera, and classical music.


Selected publications

  • Mariia Karabin, Wasim Raja Mondal, Andreas Östlin, Wai-Ga D. Ho, Vladimir Dobrosavljevic, Ka-Ming Tam, Hanna Terletska, Liviu Chioncel, Yang Wang, and Markus Eisenbach, “Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods,” Journal of Materials Science 57, 10677 (2022). DOI:10.1007/s10853-022-07186-9
  • Vishnu Raghuraman, Yang Wang, and Michael Widom, “An investigation of high entropy alloy conductivity using first-principles calculations,” Appl. Phys. Lett. 119, 121903 (2021). DOI:10.1063/5.0065239
  • Terletska, H.; Moilanen, A.; Tam, K.M.; Zhang, Y.; Wang, Y; Eisenbach, M.; Vidhyadhiraja, N.;Chioncel, L.; Moreno, J. “Non-local corrections to the typical medium theory of Anderson localization,” Annals of Physics 435, 168454 (2021). DOI:10.1016/j.aop.2021.168454
  • Xianglin Liu, Jiaxin Zhang, Junqi Yin, Sirui Bi, Markus Eisenbach, Yang Wang, “Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: a data-driven approach,” Computational Materials Science 187, 110135 (2021). DOI:10.1016/j.commatsci.2020.110135
  • V. Raghuraman, Yang Wang and M. Widom, “An averaged cluster approach to including chemical short range order in KKR-CPA,” Phys. Rev. B 102, 054207(2020). DOI:10.1103/PhysRevB.102.054207
  • J.S. Faulkner, G.M. Stocks, and Yang Wang, “Multiple Scattering Theory: Electronic Structure of Solids” IOP Publishing Ltd 2018, ISBN:978-0-7503-1488-6.
  • Yi Zhang, Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell, “Locally self-consistent embedding approach for disordered electronic systems,” Phys. Rev B 100, 054205 (2019). DOI: 10.1103/PhysRevB.100.054205
  • Xianglin Liu, Yang Wang, Markus Eisenbach, G. Malcolm Stocks, “Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme,” Computer Physics Communications 224, 265 (2018). DOI: 10.1016/j.cpc.2017.10.011
  • Markus Eisenbach and Yang Wang, “Real-Space Multiple-Scattering Theory and Its Applications at Exascale,” Exascale Scientific Applications: Scalability and Performance Portability, Eds. Tjerk P. Straatsma, Katerina B. Antypas, Timothy J. Williams (Chapman and Hall/CRC, 2017), ISBN: 9780367572716
  • Huijuan Ge, Fuyang Tian, Yang Wang, “Elastic and thermal properties of refractory high-entropy alloys from first-principles calculations,” Computational Materials Science 128, 185 (2017). DOI: 10.1016/j.commatsci.2016.11.035
  • Fuyang Tian, Yang Wang, Douglas L. Irving, Levente Vitos, “Applications of Coherent Potential Approximation to HEAs,” Chapter 9, High-Entropy Alloys – Fundamentals and Applications, Michael C. Gao, Jien-Wen Yeh, Peter K. Liaw,
  • Yong Zhang, Eds. Springer, 2016, ISBN: 978-3319270111
  • M. Claudia Troparevsky, James R. Morris, Markus Daene, Yang Wang, Andrew R. Lupini, and G. Malcolm Stocks, “Beyond Atomic Sizes and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys,” JOM, 67, 2350 (2015). DOI:10.1007/s11837-015-1594-2