Toby Zeng - University of Waterloo

Curriculum Vitae of Tao Zeng
Curriculum Vitae of Tao Zeng
Name:
Gender:
Email:
Ph.D. Institution
Ph. D. Supervisor
Current Institution
Current Position
Current Postdoctoral Supervisor
Personal Information
Tao Toby Zeng
Male
tzeng@ualberta.ca, t2zeng@uwaterloo.ca
Department of Chemistry, University of Alberta
Professor Mariusz A. Klobukowski
Department of Chemistry, University of Waterloo
Postdoctoral Fellow
Professor Pierre-Nicholas Roy
Post-Secondary Education Record
Period of Study Institution Graduated
From To Name of Institute Discipline Degree Year
2005.9 2010.11 University of Alberta
Computational Quantum
Chemistry
Ph.D. 2010
2002.9 2005.7
Institute of Coal Chemistry, Physical Chemistry and
Chinese Academy of Sciences Chemical Physics
M.Sc. 2005
1998.9 2002.7
Jinan University, Guangzhou,
China
Applied Chemistry B.Sc. 2002
Name of Scholarship or
Award
Start
Date
Scholarships and Awards
John Charles Polanyi Prize 2012.11 2012.11 $20,000
MRI Postdoctoral
Fellowship
Governor General of
Canada’s Gold Medal
End Date Value Source of funds
2011.7 2013.7 $25,000/year
2011.6 2011.6
Awarded to three
Ph.D. graduates of
our university / year
Ontario Council on
Graduate Studies
Ontario Ministry of
Research and
Innovation
Office of Governor
General of Canada
NSERC Postdoctoral
Fellowship
2011.5 2013.5 $40,000/year NSERC
Ralph Steinhauer Award of
Alberta Scholarship
2010.9 2011.9 $20,000
Distinction
Program
Andrew Stewart Memorial
Graduate Prize
2009.5 2009.5 $5,000 University of Alberta
Honorary Izaak Walton
Killam Memorial 2007.5 2009.5 $27,000/year Killam Trusts
Scholarship
Alberta Ingenuity Student
Scholarship
2006.5 2010.12 $26,000/year Alberta Ingenuity Funds
Provost Doctoral Entrance
Award
2005.9 2006.4 $8000 University of Alberta
Excellent Master Graduate
Student of Shanxi Province
2005.9 2005.9 Provincial Honors Shanxi Province, China
Excellent Student Award of
Graduate School of Chinese
Academy of Sciences
2003.9 2004.6 $1000
Graduate School of
Chinese Academy of
Sciences
Excellent Graduate of Jinan
University (Bachelor Degree 2002.6 2002.6 University Honors Jinan University
of First Class Honors)
1 st class Excellent Student 1999.9 2002.6 $1000/year Jinan University
2 nd class Excellent Student 1998.9 1999.6 $800/year Jinan University
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Curriculum Vitae of Tao Zeng
Computer skills
Programming languages: Fortran and C/C++.
Parallel computation experience: Message Passing Interface (MPI) and Open Multiprocessing (OpenMP).
Research Interests
Path integral Monte Carlo simulation; Path integral molecular dynamics; Hydrogen storage; Spin-orbit coupling; Relativistic
quantum chemistry; Jahn-Teller effect; Non-adiabatic coupling; Electronic energy surface hopping; Accurate electronic
calculation; Pseudopotential method; Excited state chemistry.
Research Contributions
Publications and other Contributions to Research and Development
Peer-Reviewed Papers:
U of Waterloo:
22. T. Zeng, H. Li, and P.-N. Roy (2013) “Simulating asymmetric top impurities in superfluid clusters: a para-water
dopant in para-hydrogen.” Journal of Physical Chemistry Letters; (Letter); 4, 18-22.
21. C. Ing, J. Yang, K. Hinsen, T. Zeng, H. Li, and P.-N. Roy (2012) “A path-integral Langevin equation treatment of
low-temperature doped helium clusters.” Journal of Chemical Physics; (Article); 136, 224309, 12 pages.
20. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy (2011) “Adiabatic-hindered-rotor treatment for para-H 2 and H 2 O
system.” Journal of Chemical Physics; (Article); 135, 094304, 15 pages.
U of Alberta:
19. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski (2012) “Natural spinors reveal how the spin-orbit
coupling affects the Jahn-Teller distortions in the hexafluorotungstate(V) anion.” Journal of Chemical Theory and
Computation; (Article); 8, 3061-3071.
18. H. Mori, T. Zeng, and M. Klobukowski (2012) “Assessment of chemical core potentials for the computation on
enthalpies of formation of transition-metal complexes.” Chemical Physics Letters; (Article); 521, 150-156.
17. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski (2011) “Effects of spin-orbit coupling on covalent
bonding and the Jahn-Teller effect are revealed with the natural language of spinors.” Journal of Chemical Theory
and Computation; (Article); 7, 2864-2875.
16. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski (2011) “Two-component natural spinors from twostep
spin-orbit coupled wave functions.” Journal of Chemical Physics; (Article); 134, 214107, 9 pages.
15. T. Zeng, D. G. Fedorov, and M. Klobukowski (2011) “Performance of dynamically weighted MCSCF and spin-orbit
coupling calculations of diatomic molecules of Group 14 elements.” Journal of Chemical Physics; (Article); 134,
024108, 11 pages.
14. T. Zeng, D. G. Fedorov, and M. Klobukowski (2010) “Model core potentials of p-block elements generated
considering the Douglas-Kroll relativistic effects, suitable for accurate spin-orbit coupling calculations.” Journal of
Chemical Physics; (Article); 133, 114107, 11 pages.
13. T. Zeng, D. G. Fedorov, and M. Klobukowski (2010) “Multireference study of spin-orbit coupling in the hydrides of
the 6p-block elements using the model core potential method.” Journal of Chemical Physics; (Article); 132, 074102,
15 pages.
12. T. Zeng, D. G. Fedorov, and M. Klobukowski (2009) “Model core potentials for studies of scalar-relativistic effects
and spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi.” Journal of Chemical
Physics; (Article); 131, 124109, 17 pages.
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Curriculum Vitae of Tao Zeng
11. T. Zeng, H. Mori, E. Miyoshi, and M. Klobukowski (2009) “Calibration of new model core potentials for main
group elements.” International Journal of Quantum Chemistry; (Article); 109, 3235-3245.
10. T. Zeng and M. Klobukowski (2009) “New model core potentials for gold.” Journal of Chemical Physics; (Article);
130, 204107, 12 pages.
9. T. Zeng and M. Klobukowski (2008) “Relativistic model core potential study on the Au + Xe system.” Journal of
Physical Chemistry A; (Article); 112, 5236-5242.
8. T. Zeng, Z. Jamshidi, H. Mori, E. Miyoshi, and M. Klobukowski (2007) “Electron affinities of heavier phosphoryl
and thiophosphoryl halides APX 3 (A = O, S and X = Br, I).” Journal of Computational Chemistry; (Article); 28,
2027-2033.
Inst. Coal Chemistry, Chinese Academy of Sciences
7. X.-D. Wen, T. Zeng, and H. Jiao (2006) Reply to “Comment on ‘Density functional theory study of triangular
molybdenum sulfide nanocluster and CO adsorption on it’” Journal of Physical Chemistry B; (Letter); 110, 14004-
14005.
6. X.-D. Wen, T. Zeng, B.-T. Teng, F.-Q. Zhang, Y.-W. Li, and H. Jiao (2006) “Hydrogen adsorption on a Mo 27 S 54
cluster: A density functional theory study.” Journal of Molecular Catalysis A: Chemical; (Article); 249, 191-200.
5. C.-F. Huo, T. Zeng, Y.-W. Li, M. Beller, and H. Jiao (2005) “Switching end-on into side-on CN coordination: A
computational approach.” Organometallics; (Article); 24, 6037-6042.
4. T. Zeng, X.-D. Wen, Y.-W. Li, and H. Jiao (2005) “Removal of surface sulfur from MoS x cluster under CO
adsorption.” Journal of Molecular Catalysis A: Chemical; (Article); 241, 219-226.
3. X.-D. Wen, T. Zeng, Y.-W. Li, J. Wang, and H. Jiao (2005) “Surface structure and stability of MoS x model
clusters.” Journal of Physical Chemistry B; (Article); 109, 18491-18499.
2. T. Zeng, X.-D. Wen, Y.-W. Li, and H. Jiao (2005) “Density functional theory study of triangular molybdenum
sulfide nanocluster and CO adsorption on it.” Journal of Physical Chemistry B; (Article); 109, 13704-13710.
1. T. Zeng, X.-D. Wen, G.-S. Wu, Y.-W. Li, and H. Jiao (2005) “Density functional theory study of CO adsorption on
molybdenum sulfide.” Journal of Physical Chemistry B; (Article); 109, 2846-2854.
Book Chapters:
2. T. Zeng and M. Klobukowski (2011) “Model core potential in the first decade of the XXI century.” in Practical
Aspects of Computational Chemistry II, An Overview of the Last Two Decades and Current Trends, J. Leszczynski
and M. K. Shukla (Eds.), Springer, Chapter 8, 209-254 (Ph.D. work).
1. T. Zeng and M. Klobukowski (2011) “Guide to Programs for Non-relativistic Quantum Chemistry Calculations.” in
Handbook of Computational Chemistry, J. Leszczynski (Ed.) Springer, Chapter 17, 611-630 (Ph.D. work).
Programming:
3. During my in University of Waterloo, I implemented asymmetric top rotation into our in-house path-integral Monte
Carlo program and also parallelized the program. This program will be publicized in the near future. (PDF work).
2. During my visit to Iowa State University, I solely conceived the idea and wrote the program module of the natural
orbital analysis for the spin-orbit coupling configuration interaction wave function in the worldwide famous
program package GAMESS-US (Ph.D. work).
1. During my visit to Iowa State University, I implemented our newly developed Douglas-Kroll Spin-Orbit Coupling
Model Core Potential algorithm and all the potential and basis set libraries into GAMESS-US (Ph.D. work).
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Curriculum Vitae of Tao Zeng
Dissertations:
2. M.Sc. Thesis: A Quantum Chemistry Study on CO Adsorption and Activation on Edges of Molybdenum Sulfide,
124 pages, published by Chinese Academy of Sciences, 2005.
1. Ph.D. Thesis: Development and applications of model core potentials for the studies of spin-orbit effects in
chemistry, 340 pages, submitted on November 26, 2010.
Note: this thesis won the Governor General’s Gold Medal of Canada.
Oral Presentations:
10. T. Zeng, H. Li, and P.-N. Roy “Asymmetric top rotations in superfluid para-hydrogen nano-clusters: the molecules
with three buckets.”
25 th Canadian Symposium on Theoretical and Computational Chemistry July 22-27, 2012, Guelph, Ontario, Canada
9. T. Zeng, H. Li, and P.-N. Roy “Asymmetric top rotations in superfluid para-hydrogen nano-clusters.”
67 th International Symposium on Molecular Spectroscopy June 18-22, 2012, Columbus, OH, USA
8. T. Zeng “Spin-orbit coupling, model core potential, natural spinor, and some recent advances in microscopic
superfluidity.”
Invited seminar at State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, November
30, 2011, Changchun, Jilin, China
7. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.”
Applied Mathematics, Modeling and Computational Science Conference July 25-29, 2011, Waterloo, ON, Canada
6. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.”
MATRIX2011 July 10-15, 2011, Vancouver, BC, Canada
5. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.”
66 th International Symposium on Molecular Spectroscopy June 20-24, 2011, Columbus, OH, USA
4. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski “Natural spinor: a new insight into spin-orbit
coupling in chemistry.”
Invited seminar at Department of Chemistry, University of Alberta, June 10, 2011, Edmonton, AB, Canada
3. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.”
Invited seminar at Department of Chemistry, University of Alberta, June 10, 2011, Edmonton, AB, Canada
2. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.”
94 th Canadian Chemistry Conference and Exhibition June 5-9, 2011, Montreal, QC, Canada
1. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.”
11 th Centre for Research in Molecular Modeling Symposium June 4-5, 2011, Montreal, QC, Canada
Poster Presentations:
9. T. Zeng, H. Li, and P.-N. Roy “Superfluidity in pH 2 cluster with a water dopant.”
Gordon Research Conference, Molecular & Ionic Clusters January 29- February 3, 2012, Ventura, CA, USA
8. T. Zeng, H. Li, and P.-N. Roy “Superfluidity in pH 2 cluster with a water dopant.”
27 th Symposium on Chemical Physics at the University of Waterloo November 4-6, 2011, Waterloo, ON, Canada
7. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski “Probing the L-S coupled wave function with the
two-component natural spinors: algorithm, test, and examples.”
51 st Sanibel Symposium February 25 – March 1, 2011, St. Simons Island, GA, USA
Note: this poster won the IBM-Löwdin Award.
6. T. Zeng, D. G. Fedorov, and M. Klobukowski “Model core potentials of p-block elements generated considering the
Douglas-Kroll relativistic effects, suitable for accurate spin-orbit coupling calculations.”
17 th Canadian Symposium on Theoretical Chemistry July 25-30, 2010, Edmonton, AB, Canada
Note: this poster won the award of Outstanding Poster Presenter.
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Curriculum Vitae of Tao Zeng
5. T. Zeng, D. G. Fedorov, and M. Klobukowski “Model core potentials for studies of scalar-relativistic effects and
spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi.”
7 th Canadian Computational Chemistry Conference July 20-24, 2009, Halifax, NS, Canada
4. T. Zeng, H. Mori, E. Miyoshi, and M. Klobukowski “Calibration of new model core potentials for main group
elements.”
91 st Canadian Chemistry Conference and Exhibition May 24-28, 2008, Edmonton, AB, Canada
3. T. Zeng and M. Klobukowski “New families of model core potentials for gold.”
91 st Canadian Chemistry Conference and Exhibition May 24-28, 2008, Edmonton, AB, Canada
2. T. Zeng and M. Klobukowski “Relativistic model core potential study of the Au + Xe system.” 16 th Canadian
Symposium on Theoretical Chemistry August 3-7, 2007, Memorial University of Newfoundland, St. John’s, NL,
Canada
1. T. Zeng, Z. Jamshidi, H. Mori, E. Miyoshi, and M. Klobukowski “Studies of APX 3 systems (A=O, S and X=Br and
I).”
6 th Canadian Computational Chemistry Conference July 26-30, 2006, University of British Columbia, Vancouver,
BC, Canada
Most Significant Contributions to Research and Development
1. Probing microscopic superfluid using asymmetric top molecules
The property of superfluidity has been observed and theoretically studied for systems as small as nano-droplets and
nano-clusters of 4 He and para-H 2 (pH 2 ). This microscopic superfluidity was an explosive discovery in mid-1990s
and has led to many publications on high profile journals like Science and Nature. However, only linear and
spherical top molecules have ever been used to probe this property, due to the technical difficulties involved in using
asymmetric top molecules. I am the first one to study the rotation of asymmetric top molecules when they are doped
in superfluid pH 2 nano-clusters. H 2 O and SO 2 have been used as the dopants in our simulations and we are excited to
find that asymmetric top dopant, more specifically SO 2 , delivers much richer superfluid information than the
traditional linear and spherical top rotors. We predicted the smallest size of superfluid cluster is only with four pH 2 ,
and also found that asymmetric top molecules can be used as impurities in the synthesis of supersolid. These new
discoveries are highly interesting to experimentalist and will launch a new wave of research on microscopic
superfluidity. One paper (peer-reviewed paper 22) of this contribution has been submitted and another manuscript is
under preparation.
2. Proposing the concept of natural spinors and developing the relevant module in GAMESS-US
GAMESS-US is one of the most popular computational quantum chemistry program packages in the world. This fact
is demonstrated by that the introductory paper of this program package has been cited more than eight thousand
times. My involvement in the development of GAMESS-US is unambiguous. Except for the contribution of the
MCP-DK-SOC (vide infra), I solely conceived the idea and developed the module of natural orbital analysis for the
spin-orbit configuration interaction wave functions in GAMESS-US. To my knowledge, this is the first work in the
world to extract two-component orbital information from the electronic structure based on one-component orbitals,
and the two-component orbital picture is salient for the heavy element. This work undoubtedly deepens our
understanding of the chemical interactions involving heavy elements. Specifically, the natural spinor provides very
clear picture for the interplay between covalent bonding and spin-orbit coupling and the interplay between the Jahn-
Teller effect and spin-orbit coupling. For more details of natural spinor, please refer to the peer-reviewed papers 16,
17 and 19 above. Because of my contributions (including the contribution of MCP-DK-SOC), I am considered to be
one of the contributors of GAMESS-US, with my name being listed at the beginning of each output file of the
program package since April 2010.
3. Proposing and developing model core potentials (MCP) with spin-orbit coupling (SOC) effect
The first half of my Ph.D. research was to develop an algorithm to perform high-level relativistic quantum chemistry
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Curriculum Vitae of Tao Zeng
calculations efficiently. Compared to other pseudopotential schemes, MCP has the character of retaining the inner
nodal structure for valence orbitals and the correct nodal structure is essential for the evaluation of SOC integrals. I
successfully incorporated SOC effect into MCP at the level of Douglas-Kroll (DK). This work opens a door to
efficient and accurate SOC modeling for the broad field of industrial catalysis and biochemical studies. It has been
demonstrated that the computational savings of this new method can be up to 20-fold, making the high level
theoretical studies on the heavy elements nano-clusters and biological systems possible. It is noteworthy that I have
implemented this new algorithm in the famous and widely used computational quantum chemistry program package
GAMESS-US. Please refer to the peer-reviewed papers 8-14 and 18 for my contributions to the development of
MCP.
Referee for Journals
1. Journal of Physical Chemistry A
2. Journal of Physics B: Atomic, Molecular & Optical Physics
3. Journal of Chemical Physics
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