**Lan Cheng**

Department of Chemistry, Phone: (1)-410 516-5611

The Johns Hopkins University, Email: lcheng24@jhu.edu

Baltimore, Maryland, USA.

## Working experience

- Assistant Professor, The Johns Hopkins University (since Jan. 2016)

- Postdoc researcher, University of Texas at Austin (Nov. 2011 – Dec. 2015) Advisor: Professor John F. Stanton

- Postdoc researcher, University of Mainz (Oct. 2009 – Oct. 2011) Advisor: Professor Jürgen Gauss

- Research assistant, Tsinghua University (Sept. 2001 – Jun. 2004) Advisor: Professor Yadong Li

## Education

- Ph.D. in Theoretical Chemistry, Peking University (Jul. 2009) Thesis: Four-component relativistic theory for NMR parameters Adviser: Professor Wenjian Liu
- B.S. in Chemistry, Tsinghua University (Jul. 2001)

## Research interests

– – Relativistic quantum chemistry

– – Unitary Coupled-Cluster-Based Excited-state theories

– – Heavy-element chemistry and spectroscopy

– – X-ray spectroscopy and dynamics

## Awards and external funding

“Development of Novel Relativistic Electronic Structure Methods for Actinide-Containing Compounds”, Department of Energy Early Career Award [under contract No. DE-SC0020317, (2019-2024).

“Atomic and Molecular Physics at Argonne National Laboratory”, Department of Energy [under contract No. DE-AC02-06CH11357, as a subcontractor to Argonne National Laboratory (2020-2023)].

“Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling”, National Science Foundation [under contract No. PHY-2011794, (2020-2023]].

# Publications:

__Independent research at JHU__

__2020__

56. Junzi Liu, Xuechen Zheng, Ayush Asthana, C. Zhang, and __L. Cheng__ “Analytic Evaluation of Energy First Derivatives for Spin-Orbit Coupled-Cluster Singles and Doubles Augmented with Noniterative Triples Method.” *J. Chem. Phys.* submitted (2020).

55. Zhang, H. Korslund, Yiwei Wu, S. Ding, __L. Cheng__ “Towards Accurate Predictions for Laser-Coolable Molecules: Relativistic Coupled-Cluster Calculations for Yttrium Monoxide and Prospects for Improving its Laser Cooling Efficiencies.”* Phys. Chem. Chem. Phys. ***22**, 26167-26177 (2020).

54. S. L. Sorensen, X. Zheng, S. H. Southworth, M. Patanen, E. Kokkonen, B. Oostenrijk, O. Travnikova, T. Marchenko, M. Simon, C. Bostedt, G. Doumy, __L. Cheng__, L. Young “From Synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule.” *J. Phys. B *accepted (2020).

53. Liu, C. Zhang, S. Ciborowski, A. Asthana, __L. Cheng__, and K. Bowen “Mapping the Electronic Structure of Uranium (VI) Dinitride (UN_{2}) Molecule.” *J. Phys. Chem. A ***124***, *6486-6492 (2020).

52. C. Zhang and __L. Cheng__ “Performance of an atomic mean-field spin-orbit approach within exact two-component theory for perturbative treatment of spin-orbit coupling” *Mol. Phys. *e1768313 (2020).

51. D. A. Matthews, __L. Cheng__, M. E. Harding, F. Lipparini, S. Stopkowicz, T.-D. Jagua, P. G. Szalay, J. Gauss, and J. F. Stanton “Coupled cluster techniques for computational chemistry: the CFOUR program package.” *J. Chem. Phys. ***152**, 214108 (2020).

50. X. Zheng, J. Liu, G. Doumy, L, Young, and __L. Cheng__ “Hetero-site double core ionization energies with sub-eV accuracy from delta-coupled-cluster calculations.” *J. Phys. Chem. A* submitted (2020).

49. E. T. Mengesha, A. T. Le, T. C. Steimle, C. Zhang, __L. Cheng__, B. L. Augenbraum, Z. Lansner, and J. Doyle “Branching ratios, radiative lifetimes and transition dipole moments for YbOH.” *J. Phys. Chem. A* 124, 4413-4426 (2020).

__2019__

__48. L. Cheng__, “A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds.” *J. Chem. Phys.* **151**, 104103 (2019).

47. X. Zheng, __L. Cheng__, “Performance of delta-coupled-cluster methods for calculations of core ionization energies of first-row elements.” *J. Chem. Theory Comp. ***15**, 4945 (2019).

46. S. H. Southworth, R. W. Dunford, D. Ray, E. P. Kanter, G. Doumy, A. M. March, P. J. Ho, B. Krassig, Y. Gao, C. S. Lehmann, A. Picon, L. Young, D. A. Walko, __L. Cheng__, “Observing pre-edge K-shell resonances in Kr, Xe, and XeF_{2.}” *Phys. Rev. A* **100**, 022507 (2019).

45. F. Frati, F. de Groot, J. Cerezo, F. Santoro, __L. Cheng__, R. Faber, S. Coriani “Coupled cluster study of the K-edge X-ray absorption spectra of small molecules.” *J. Chem. Phys.* **151**, 064107 (2019).

44. J. P. Carbone, __L. Cheng__, R. H. Myhre, D. Matthews, H. Koch, S. Coriani “An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets.” *Adv. Quantum Chem.* **79**, 241 (2019).

43. Y. Zhou, K. B. Kg, __L. Cheng__, D. N. Gresh, R. W. Field, J. Ye, E. A. Cornell “Visible and ultraviolet laser spectroscopy of ThF.” *J. Mol. Spect.* **358**, 1-16 (2019).

42. D.-T. Nguyen, T. Steimle, C. Linton, and __L. Cheng__ “Optical Stark and Zeeman spectroscopy of thorium fluoride, ThF, Thorium Chloride, ThCl.” *J. Phys. Chem. A* **123**, 1423-1433 (2019).

41. J. Liu, D. Matthews, S. Coriani, and __L. Cheng__ “Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core-valence-separated equation-of-motion coupled-cluster methods.” *J. Chem. Theory Comp.* **15**, 1642-1651 (2019).

40. A. Asthana, J. Liu, and __L. Cheng__ “Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals.” *J. Chem. Phys.* **150**, 074102 (2019).

__2018__

39. J. Liu, A. Asthana, __L. Cheng__, D. Mukherjee “Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications.” *J. Chem. Phys. ***148**, 244110 (2018).

38. J. Liu, __L. Cheng__ “An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit.” *J. Chem. Phys*. **148**, 144108 (2018).

37. R. H. Myhre, T. J. A. Wolf, __L. Cheng__, S. Nandi, S. Coriani, M. Gühr, and H. Koch “A theoretical and experimental benchmark study of core-excited states in nitrogen.” *J. Chem. Phys.* **148**, 064106 (2018).

36. J. Liu, Y. Shen, A. Asthana, __L. Cheng__ “Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals.” *J. Chem. Phys.* **148**, 034106 (2018).

35. M. Gawrilow, H. Beckers, S. Riedel, and __L. Cheng__ “Matrix-Isolation and quantum-chemical analysis of the C_{3v} conformer of XeF_{6}, XeOF_{4}, and their acetonitrile adducts.” *J. Phys. Chem. A* **122**, 119-129 (2018).

__2016-2017__

34. T. C. Steimle, D. L. Kokkin, C. Linton, and __L. Cheng__ “Characterization of the [18.28] 0^{–} – *a*^{3}D_{1} (0,0) Band of Tantalum Nitride, TaN.” *J. Chem. Phys.* **147**, 154304 (2017).

33. R. Zhang, Y. Yu, T. C. Steimle, and __L. Cheng__ “The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS.” *J. Chem. Phys.* **146**, 064307 (2017).

__Graduate and postdoctoral research__

__32. L. Cheng__, F. Wang, J. F. Stanton, J. Gauss “Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.” *J. Chem. Phys.* **148**, 044108 (2018).

31. M. L. Weichman, __L. Cheng__, J. B. Kim, J. F. Stanton, and D. M. Neumark “Low-lying vibronic level structure of the ground state of the methoxy radical: Slow electron velocity-map imaging (SEVI) spectra and Köppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations.” *J. Chem. Phys.* **146**, 224309 (2017).

__30. L. Cheng__, J. Gauss, B. Ruscic, P. B. Armentrout, and J. F. Stanton “Bond dissociation energies for diatomic molecules containing 3d transition metals: Benchmark scalar-relativistic coupled-cluster calculations for twenty molecules.” *J. Chem. Theory Comp.* **13**, 1044-1056 (2017).

29. X. Zhang, S. P. Sander, __L. Cheng__, V. S. Thimmakondu, and J. F. Stanton “Matrix-isolated infrared absorption spectrum of CH_{2}IOO radical.” *J. Phys. Chem. A* **120**, 260 (2016).

28. X. Zhang, S. P. Sander, __L. Cheng__, V. S. Thimmakondu, and J. F. Stanton “Matrix-isolated infrared absorption spectrum of CH_{2}BrOO radical.” *Chem. Phys. Lett.* **657**, 131 (2016).

__27. L. Cheng__ “Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and relativistic coupled-cluster methods.” *J. Chem. Phys*. **143**, 064301 (2015).

__26. L. Cheng__, J. Gauss, and J. F. Stanton “Relativistic coupled-cluster calculations on XeF_{6}: Delicate interplay between electron-correlation and basis-set effects.” *J. Chem. Phys.* **142**, 224309 (2015).

25. S. H. Southworth, R. Wehlitz, A. Picon, C. S. Lehmann, __L. Cheng__ and J. F. Stanton “Inner-shell photoionization and core-hole decay of Xe and XeF_{2}.” *J. Chem. Phys.* **142**, 224302 (2015).

24. R. Zhang, T. C. Steimle, __L. Cheng__ and J. F. Stanton “Permanent electric dipole moment of gold chloride, AuCl.” *Mol. Phys.*, **113**, 2073 (2015).

__23. L. Cheng__ and J. Gauss “Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory.” *J. Chem. Phys.* **141**, 164107 (2014).

__22. L. Cheng__, S. Stopkowicz, and J. Gauss “Review: Analytic energy derivatives in relativistic quantum chemistry.” *Int. J. Quant. Chem.* **114**,1108 (2014).

21. M. C. McCarthy, __L. Cheng__, K. N. Crabtree, O. Martinez, Jr., T. L. Nguyen, C.C. Womack, and J. F. Stanton “The simplest Criegee Intermediate (H_{2}C=O-O): Isotopic spectroscopy, equilibrium structure, and possible formation from atmospheric lightning.” *J. Phys. Chem. Lett.* **4**, 4133 (2013).

__20. L. Cheng__, S. Stopkowicz, and J. Gauss “Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level.” *J. Chem. Phys.* **139**, 214114 (2013).

19. F. Wang, T. Steimle, A. Adam, __L. Cheng__, and J. F. Stanton “The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions.” *J. Chem. Phys.* **139**, 174318 (2013).

__18. L. Cheng__, J. Gauss, and J. F. Stanton “Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.” *J. Chem. Phys.* **139**, 054105 (2013).

17. A. Le, T. C. Steimle, M. D. Morse, M. A. Garcia, __L. Cheng__, and J. F. Stanton “Hyperfine interactions and electric dipole moments in the [16.0] 1.5(v=6), [16.0]3.5(v=7) and X^{2}Δ_{5/2 }states of iridium monosilicide, IrSi.” *J. Phys. Chem. A*, **117**, 13292 (2013).

16. R. Haunschild, __L. Cheng__, D. Mukherjee, and W. Klopper “Communication: Extension of a universal explicit electron correlation correction to general complete active spaces.” *J. Chem. Phys.* **138**, 211101 (2013).

15. S. Stopkowicz, __L. Cheng__, M. E. Harding, C. Puzzarini, and J. Gauss “The bromine nuclear quadrupole moment revisited.” *Mol. Phys.* **111**, 1382 (2013).

__14. L. Cheng__, S. Stopkowicz, and J. F. Stanton, and J. Gauss “The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.” *J. Chem. Phys.* **137**, 224302 (2012).

13. C. Puzzarini, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, __L. Cheng__, and J. Gauss “Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.” *J. Chem. Phys.* **137**, 024310 (2012).

12. S. Mao, __L. Cheng__, W. Liu, and D. Mukherjee “A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications.” *J. Chem. Phys.* **136**, 024106 (2012).

11. S. Mao, __L. Cheng__, W. Liu, and D. Mukherjee “A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.” *J. Chem. Phys.* **136**, 024105 (2012).

__10. L. Cheng__ and J. Gauss “Analytic second derivatives for the spin-free exact two-component theory.” *J. Chem. Phys*. **135**, 244104 (2011).

9. W. Schwalbach, S. Stopkowicz, __L. Cheng__, and J. Gauss “Direct perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth order.” *J. Chem. Phys. ***135**, 194114 (2011).

__8. L. Cheng__ and J. Gauss “Analytical energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.” *J. Chem. Phys.* **135**, 084114 (2011).

__7. L. Cheng__ and J. Gauss “Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.” *J. Chem. Phys*. **134**, 244112 (2011).

6. C. Puzzarini, G. Cazzoli, J. C. Lopez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, __L. Cheng__, and J. Gauss “Fourier-transform microwave and millimeter-wave spectroscopic investigation of CH_{2}FI guided by quantum-chemical calculations.” *J. Chem. Phys.* **134**, 174312 (2011).

__5. L. Cheng__, Y. Xiao, and W. Liu “Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.” *J. Chem. Phys.* **131**, 244113 (2009).

4. Q. Sun, W. Liu, Y. Xiao, and __L. Cheng__ “Exact two-component relativistic theory for nuclear magnetic resonance parameters.” *J. Chem. Phys. ***131**, 081101 (2009).

__3. L. Cheng__, Y. Xiao, and W. Liu “Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessments of different approaches.” *J. Chem. Phys.* **130**, 144102 (2009).

2. D. Peng, W. Liu, Y. Xiao, and __L. Cheng__ “Making four- and two-component relativistic density functional methods fully equivalent based on the idea of ‘from atoms to molecule’.” *J. Chem. Phys.* **127**, 104106 (2007).

1. Y. Xiao, W. Liu, __L. Cheng__, and D. Peng “Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches.” *J. Chem. Phys.* **126**, 214101 (2007)

__Book chapter(s)__

- A. Sen,
__L. Cheng__, and D. Mukherjee, “Benchmark studies of spectroscopic parameters for hydrogen halide series via scalar-relativistic state-specific multireference perturbation theory”, in*Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity*, Edited by S. K. Ghosh and P. K. Chattaraj, CRC Press (2012).

# Presentations since JHU:

__Invited talks in conferences and workshops__

__Invited talks in conferences and workshops__

“Exact two-component coupled-cluster methods using atomic mean-field spin-orbit integrals”, Molecular Quantum Mechanics, Heidelberg, Germany (2019).

“Exact two-component coupled-cluster methods using atomic mean-field spin-orbit integrals”, New Frontiers in Electron Correlation, Telluride, CO, USA (2019).

“Accurate calculations of spin-orbit coupling in metal-containing molecules”, Spectroscopy and Dynamics on Multiple Potential Energy Surfaces, Telluride, CO, USA (2018).

“Relativistic two-component coupled-cluster methods using mean-field spin-orbit integrals”, New Developments in Coupled-Cluster Theory, Telluride, CO, USA (2017).

“Scalar relativistic equation-of-motion coupled-cluster calculations of core ionized/excited states”, The 57th Sanibel Symposium, Simons Island, FL, USA (2017).

“Analytic derivative theory for spin-free exact two-component theory: Spin-orbit coupling and local approximation to block diagonalization”, The IXth Congress of the International Society of Theoretical Chemical Physics, ISTCP-IX, Grand Forks, ND, USA (2016).

__Seminar presentations and c____ontributing conference talks__

__Seminar presentations and c__

__ontributing conference talks__

“Towards accurate calculations of core-level spectroscopy”, The 60th Sanibel Symposium, Simons Island, FL (2020).

“Recent advances in relativistic electronic structure theory”, Physics seminar, University of Texas at El Paso, El Paso, TX (2020).

“Exact two-component coupled-cluster methods using atomic mean-field spin-orbit integrals”, Seminar, University of Mainz, Mainz, Germany (2019).

“Exact two-component coupled-cluster methods using atomic mean-field spin-orbit integrals”, The 59th Sanibel Symposium, Simons Island, FL (2019).

“Towards accurate calculations for the electronic structure in core-ionized and excited states”, Argonne National Laboratory, Lemont, IL (2019).

“Recent advances in spin-orbit coupled-cluster methods”, University of Southern California, Los Angeles, CA (2019).

“Relativistic quantum chemistry and applications to actinide-containing molecules”, Physical Chemistry Seminar, Florida State University, Tallahassee, FL (2019).

“Relativistic quantum chemistry and applications to actinide-containing molecules”, Chemistry Seminar, Wesleyan University, Middletown, CT (2018).

“Ab initio calculations of low-lying electronic states in metal-containing molecules”, 73^{th} International Symposium on Molecular Spectroscopy, Champaign-Urbana, IL (2018).

“Relativity throughout the periodic table”, Physical Chemistry Seminar, Arizona State University, Tempe, AZ (2018).

“Ab initio calculations of infrared spectra of XeF_{6}: Isotope shifts and anharmonic contributions”, 72^{th} International Symposium on Molecular Spectroscopy, Champaign-Urbana, IL (2017).

“Ab initio equation-of-motion coupled cluster calculations of core ionized/excited states”, 72^{th} International Symposium on Molecular Spectroscopy, Champaign-Urbana, IL (2017).

“Relativity throughout the periodic table”, Seminar at Bowdoin College, Brunswick, ME (2016).

“Exact two-component coupled-cluster calculations of molecular properties”, Seminar at the Center for Computational Quantum Chemistry, University of Georgia, Athens, GA (2016).

“Ab initio calculations of spin-orbit splittings for metal-containing radicals ”, 71^{th} International Symposium on Molecular Spectroscopy, Champaign-Urbana, IL (2016).