About

Where have I been ?
​
Now at University of Minnesota, Minneapolis, MN, USA
Ph.D. in Chemistry, Michigan State University, East Lansing, MI, USA                              
Advisor: Prof. Benjamin G. Levine
B.Sc. in Chemistry (Chemistry Honor Class), Wuhan University, Hubei, China
B.Sc. in Biological Science (Second major), Wuhan University, Hubei, China
​Born in Hangzhou, Zhejiang, China
What interests me ?

Behaviors of molecules and materials upon excitations
Theoretical methods and algorithms development to help us better understand complex behaviors of molecules and materials, including multi-reference electronic structure theories, density functional theory, GPU accelerated algorithms, nonadiabatic dynamics.

Harnessing the never-ending increase of the data
Database, benchmark, machine learning, and help to develop better materials

Quantum computing
understanding promising quantum computing materials, quantum algorithms

Awards

2020 ACS PHYS Division Young Investigator Award
2020 Robin Hochstrasser Young Investigator Award

Publications

  1. Y. Shu, B. G. Levine, Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters, J. Chem. Phys. 139, 074102 (2013).
  2. Y. Shu, B. G. Levine, Non-radiative recombination via conical intersection at a semiconductor defect, J. Chem. Phys. 139, 081102 (2013). 
  3. Y. Shu, B. G. Levine, Do excited silicon-oxygen double bonds emit light? J. Phys. Chem. C 118, 7669 (2014).
  4. A. Konar, Y. Shu, V. V. Lozovoy, J. E. Jackson, B. G. Levine, and M. Dantus, Polyatomic molecules under intense femtosecond laser irradiation, J. Phys. Chem. A 118, 11433 (2014). (Feature Article and Cover)
  5. Y. Shu, B. G. Levine, Nonradiative recombination via conical intersections arising at defects on the oxidized silicon surface, J. Phys. Chem. C 119, 1737 (2015). 
  6. Y. Shu, E. G. Hohenstein, and B. G. Levine, Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states, J. Chem. Phys. 142, 024102 (2015). 
  7. Y. Shu, B. G. Levine, Simulated evolution of fluorophores for light emitting diodes, J. Chem. Phys. 142, 104104 (2015). 
  8. Y. Shu*, B. S. Fales*, and B. G. Levine, Defect-Induced Conical Intersections Promote Nonradiative Recombination, Nano Lett. 15, 6247 (2015). * These authors contributed equally to this work.
  9. Y. Shu, U. R. Kortshagen, B. G. Levine, and R. J. Anthony, Surface Structure and Silicon Nanocrystal Photoluminescence: The Role of Hypervalent Silyl Groups, J. Phys. Chem. C119, 26683 (2015). 
  10. Y. Shu, B. G. Levine, First Principles Study of Non-Radiative Recombination in Silicon Nanocrystals: The Role of Surface Silanol, J. Phys. Chem. C 120, 23246 (2016).
  11. Y. Shu*, K. Parker*, and D. G. Truhlar, Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Described S1/S0Conical Intersections, J. Phys. Chem. Lett. 8, 2107 (2017).  * These authors contributed equally to this work.
  12. Y. Shu, B. S. Fales, W.-T. Peng, and B. G. Levine, Understanding Nonradiative Recombination through Defect-Induced Conical intersections, J. Phys. Chem. Lett. 8, 4091 (2017). 
  13. B. S. Fales, Y. Shu, B. G. Levine, and E. G. Hohenstein, Complete Active Space Configuration Interaction from State-Averaged Configuration Interaction Singles Natural Orbitals: Analytic First Derivatives and Derivative Coupling Vectors, J. Chem. Phys. 147, 094104 (2017).
  14. Y. Shu, D. G. Truhlar, Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? J. Am. Chem. Soc. 139, 13700 (2017).
  15. Y. Shu, K. A. Parker, and D. G. Truhlar, Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam, J. Phys. Chem. A 121, 9728 (2017).
  16. W. T. Peng, B. S. Fales, Y. Shu, and B. G. Levine, Dynamics of Recombination via Conical Intersection in a Semiconductor Nanocrystal, Chem. Sci. 9, 681 (2018).
  17. Y. Shu, D. G. Truhlar, Improved Potential Energy Surfaces of Thioanisole and the Effect of Upper Surface Variations on the Product Distribution Upon Photodissociation. Chem. Phys. 515, 737 (2018).
  18. Y. Shu, S. J. Dong, K. A. Parker, J. L. Bao, L. Zhang and D. G. Truhlar, Extended Hamiltonian Molecular Dynamics: Semiclassical Trajectories with Improved Conservation of Zero Point Energy, Phys. Chem. Chem. Phys. 20, 30209 (2018). (selected as “2018 PCCP HOT Articles”)
  19. B. G. Levine, M. P. Esch, B. S. Fales, D. Hardwick, W.-T. Peng, and Y. Shu, Conical Intersections at the Nanoscale: Molecular Ideas for Materials, Annu. Rev. Phys. Chem. 70, 21 (2019).
  20. M. P. Esch, Y. Shu, and B. G. Levine, A Conical Intersections Perspective on the Low Nonradiative Recombination Rate in Lead Halide Perovskites, J. Phys. Chem. A 123, 2661 (2019).
  21. Y. Shu, J. Kryven, A. Gustavo Sampaio de Oliveira-Filho, S. L. Mielke, G.-L. Song, S. L. Li, R. Meana-Pañeda, B. Fu, J. M. Bowman, and D. G. Truhlar, Direct Diabatization and Analytic Representation of Coupled Potential Energy Surfaces and Couplings for the Reactive Quenching of the Excited 2Σ+ State of OH by Molecular Hydrogen, J. Chem. Phys. 151, 104311 (2019).
  22. Y. Shu*, L. Zhang*, Z. Varga, K. A. Parker, S. Kanchanakungwankul, S. Sun, D. G. Truhlar, Conservation of Angular Momentum in Direct Nonadiabatic Dynamics, J. Phys. Chem. Lett. 3, 1135 (2020). * These authors contributed equally to this work.
  23. Y. Shu*, L. Zhang*, S. Mai, S. Sun, L. González, D. G. Truhlar, Implementation of Coherent Switching with Decay of Mixing in the SHARC program, J. Chem. Theory Comput. 16, 3464 (2020). * These authors contributed equally to this work.
  24. Y. Shu, D. G. Truhlar, Relationships Between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory,  J. Chem. Theory Comput. 16, 4337 (2020).
  25. Y. Shu*, L. Zhang*, S. Sun, D. G. Truhlar, Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics, J. Chem. Theory Comput. 16, 4098 (2020). * These authors contributed equally to this work.
  26. Y. Shu, D. G. Truhlar, Diabatization by Machine Intelligence, J. Chem. Theory Comput. 16, 6456 (2020)
  27. Y. Shu, Z. Varga, A. Gustavo Sampaio de Oliveira-Filho, D. G. Truhlar, Permutationally Restrained Diabatization by Machine Intelligence, J. Chem. Theory Comput. ASAP 
  28. L. Zhang*, Y. Shu*, S. Sun, D. G. Truhlar, Direct Coherent Switching with Decay of Mixing Intersystem Crossing Dynamics of Thioformaldehyde (CH2S): The Effect of Decoherence, submitted. * These authors contributed equally to this work.
  29. B. G. Levine, A. S. Durden, M. P. Esch, F. Liang, Y. Shu, CAS without SCF - Why to use CASCI and Where to Get the Orbitals, submitted
  30. Y. Shu, Z. Varga, S. Kanchanakungwankul, L. Zhang, D. G. Truhlar, The Big Dipper of Diabatization: Pointer Towards Diabatic Representation, in preparation​

Conferences
Y. Shu, B. G. Levine. “Fixing the Symmetry Breaking Problem in Multireference Wavefunctions by Singly-Excited Active Space Self-Consistent Field Method.” 
Midwestern Symposium on Undergraduate Research in Chemistry, East Lansing, MI, Oct. 5, 2012
Y. Shu, B. G. Levine. “Non-radiative Recombination via Conical Intersection at Semiconductor Defects.”
Midwestern Symposium on Undergraduate Research in Chemistry, East Lansing, MI, Oct. 5, 2013
Y. Shu, B. G. Levine.  “An Efficient, Size-Intensive and Excited State Size-Consistent Multireference Method.” 
American Conference on Theoretical Chemistry, Telluride, CO, Jul. 21, 2014
Y. Shu, B. G. Levine.  “Excited State Dynamics of Oxygen-Containing Defects on the Silicon Surface.” Midwest Conference on Theoretical Chemistry, Evanston, IL, Jun. 15, 2014
Y. Shu, B. G. Levine.  “Evolutionary Design of Emitters for Organic Light-Emitting Diodes”
251st American Chemical Society National Meetings & Exposition, San Diego, CA, Mar. 16, 2016
Y. Shu, K. A. Parker, D. G. Truhlar.  “Dual Functional Tamm-Dancoff Approximation: A Recipe to Partially Recover the Double Excitations Within the Linear Response Theory”
Chemical Theory Center Seminar, Minneapolis, MN, Feb. 10, 2017
Y. Shu, K. A. Parker, D. G. Truhlar.  “Dual Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0Conical Intersections” 
Midwest Conference on Theoretical Chemistry, East Lansing, MI, Jun. 3, 2017
Y. Shu, K. A. Parker, D. G. Truhlar.  “Dual Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0Conical Intersections” 
American Conference on Theoretical Chemistry, Boston, MA, Jul. 17, 2017
Y. Shu, K. A. Parker, D. G. Truhlar.  “Dual Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0Conical Intersections”
American Physics Society March Meeting, Los Angeles, CA, Mar. 8, 2018
Invited: Y. Shu, D. G. Truhlar. "Conservation of Angular Momentum in Mixed Quantum-Classical Direct Nonadiabatic Dynamics" 
American Chemistry Society Fall Meeting, Virtual Meeting, Aug. 19, 2020