theorchemyang

  Yang Yang

Assistant Professor in Theoretical Chemistry

(CV, updated: 09/10/2018)

EDUCATION

Ph.D. Chemistry, Duke University 2011.08 – 2016.07
Advisor: Prof. Weitao Yang
Thesis: Ground and Electronic Excited States from Pairing Matrix Fluctuation and Particle-Particle Random Phase Approximation

B.S. Chemistry, Peking University 2007.09 – 2011.07
B.S. Physics, Peking University. 2009.09 – 2011.07
Advisor: Prof. Hong Jiang
Thesis: Theoretical Studies on 4f-3d Magnetic Interactions based on Density Functional Theory and Broken-Symmetry Approach

RESEARCH

2018.08 – Present    Assistant Professor, University of Wisconsin-Madison

2018.01 – 2018.07    Postdoctoral Associate, Yale University
2016.08 – 2017.12   Postdoctoral Research Associate, University of Illinois at Urbana-Champaign
Advisor: Prof. Sharon Hammes-Schiffer
•    Developed the first working electron-proton correlation functionals (epc17-1 and epc17-2) for ground state nuclear-electronic orbital multicomponent density functional theory (NEO-DFT)
•    Developed the time-dependent density functional theory for nuclear-electronic orbital approach (NEO-TDDFT) to describe electronic and proton vibrational excitations
•    Developed stability analysis for NEO-DFT that can be applied to NEO ΔSCF solutions
•    Developed a practical method to obtain classical oscillations from a combination of NEO-DFT Hessian and NEO-TDDFT, which captures some aharmonicity effects.

2012.01 – 2016.08   Research Assistant, Duke University
Advisor: Prof. Weitao Yang
•    Developed and applied the particle-particle random phase approximation (pp-RPA) theory to molecular systems and used it to solve challenging problems such as double excitations, diradicals, charge transfer systems, conical intersections, and higher acenes
•    Applied the pairing matrix fluctuation and the pp-RPA theory to the calculation of ground state correlation energies in molecular systems
•    Developed Davidson algorithm for pp-RPA to accelerate excited state calculations
•    Assisted in tensor hyper contraction (THC) development for reduced density matrix theory and pp-RPA theory
•    Code development in QM4D program

2010.06 – 2011.07  Undergraduate Research Student, Peking University
Advisor: Prof. Hong Jiang
•    Studied 4f-3d magnetic interactions based on density functional theory and broken symmetry approach

2009.06 – 2009.08  REU International Student, University of Michigan
Advisor: Prof. Roseanne J. Sension
•    Analyzed experimental spectral data on ultrafast excited-state dynamics and photolysis in base-off B12 coenzymes and analogues

AWARD

•    Outstanding Doctoral Dissertation Award in Theoretical Chemistry, Chinese Chemical Society (2017)
•    Finalist of the Justin Jankunas Doctoral Dissertation Award, American Physical Society (2017)
•    Paul M. Gross Fellowship, Duke University (2013)
•    Outstanding Graduate Awards, Peking University (2011)
•    First prize of Beijing area in National Mathematical Contest in Modeling (2010)
•    Founder Scholarship (2009-2010)
•    First prize of “Jiang Zehan Cup” Mathematical Contest in Modeling (2010)
•    Merit Student, Peking University (2009)
•    Second prize of Beijing College Students’ Physics Contest (2008)
•    Suzhou Industrial Park Scholarship (2007-2008)