Yongxin Yao

Scientist III

Materials Science and Engineering

Physics and Astronomy

Phone: 515-294-9191
Email: ykent@ameslab.gov
Office: 329 Wilhelm
Websites:
Photograph of Yongxin Yao

Credentials

Professional Appointments

  • Scientist III, Ames Laboratory 10/2019-present

Honors & Awards

  • Best poster award, The 25th Annual Workshop on Recent Developments in Electronic Structure Methods. 2013
  • Ames Laboratory Inventor Incentive award 2012, 2014, 2023, 2024
  • IBM-Löwdin Award for Postdoctoral Associates, 51st Sanibel symposium 2011

Areas of Expertise

  • Novel theoretical and computational method development, and the integration with available approaches for first-principles electronic structure, total energy and quantum dynamics simulations of correlated quantum materials.
  • Gutzwiller density functional theory (G-DFT), including DFT plus Gutzwiller approach, and correlation matrix renormalization method development and code implementations.
  • Molecular dynamics simulations based on density functional theory and ab-initio tight-binding potentials, local (dynamical) structure analysis.
  • Classical and quantum algorithms and computational software development, utilizing parallel calculations at HPC centers such as NERSC, machine learning, and quantum computing (IBM QISKit, Rigetti Forest, openFermion).
  • Light-induced quantum dynamics and control, excitonic physics.
  • Material discovery, optimization and code development using the Genetic Algorithm.
  • Thermodynamic modeling and calculations of material equation of states and phase diagrams.

Publications