Publications
30. Andres Felipe Bocanegra Vargas, Tao E. Li. "Polariton-Induced Purcell Effects via a Reduced Semiclassical Electrodynamics Approach"
arXiv:2412.04694 (2024)
29. Tao E. Li. "Theory of Supervibronic Transitions via Casimir Polaritons"
arXiv:2402.04246 (2024)
28. Yair Litman, Venkat Kapil, Yotam M. Y. Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E. Li, Eszter S. Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, Michele Ceriotti. "i-PI 3.0: A Flexible, Efficient Framework for Advanced Atomistic Simulations"
J. Chem. Phys., 161, 062504 (2024)
27. Tao E. Li. "Vibrational Polaritons with Broken In-Plane Translational Symmetry"
J. Chem. Phys., 161, 064308 (2024) [code]
26. Tao E. Li. "Mesoscale Molecular Simulations of Fabry-Pérot Vibrational Strong Coupling"
J. Chem. Theory Comput., 20, 7016–7031 (2024) [front cover] [code] [data]
Postdoctoral Publications (Yale)
25. Jianhang Xu, Ruiyi Zhou, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai. "Lagrangian Formulation of Nuclear–Electronic Orbital Ehrenfest Dynamics with Real-Time TDDFT for Extended Periodic Systems"
J. Chem. Phys.,161, 194109 (2024)
24. Tao E. Li, Eno Paenurk, Sharon Hammes-Schiffer. "Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer"
J. Phys. Chem. Lett., 15, 751–757 (2024)
23. Jianhang Xu, Ruiyi Zhou, Volker Blum, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai. "First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems"
Phys. Rev. Lett., 131, 238002 (2023)
22. Mathew Chow, Tao E. Li, Sharon Hammes-Schiffer. "Nuclear−Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics"
J. Phys. Chem. Lett., 14, 9556–9562 (2023)
21. Tao E. Li, Sharon Hammes-Schiffer. "Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation"
J. Am. Chem. Soc., 145, 18210–18214 (2023) [data]
20. Tao E. Li, Sharon Hammes-Schiffer. "Electronic Born–Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics"
J. Chem. Phys., 158, 114118 (2023) [data]
19. Tao E. Li, Sharon Hammes-Schiffer. "QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics"
18. Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer. "Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings"
J. Chem. Theory Comput., 18, 2774–2784 (2022) [data]
Graduate School Publications (UPenn)
17. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "Energy-Efficient Pathway for Selectively Exciting Solute Molecules to High Vibrational States via Solvent Vibration-Polariton Pumping"
16. Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer, Joseph E. Subotnik. "Quantum Simulations of Vibrational Strong Coupling via Path Integrals"
15. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "Polariton Relaxation under Vibrational Strong Coupling: Comparing Cavity Molecular Dynamics Simulations against Fermi’s Golden Rule Rate"
14. Tao E Li, Bingyu Cui Joseph E. Subotnik, Abraham Nitzan. "Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling"
Annu. Rev. Phys. Chem., 73, 43–71 (2022)
13. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations"
Angew. Chemie Int. Ed., 60, 15533–15540 (2021) [code] [data]
12. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "Cavity Molecular Dynamics Simulations of Vibrational Polariton-Enhanced Molecular Nonlinear Absorption"
11. Tao E. Li, Joseph E. Subotnik, Abraham Nitzan. "Cavity Molecular Dynamics Simulations of Liquid Water under Vibrational Ultrastrong Coupling"
Proc. Natl. Acad. Sci., 117, 18324–18331 (2020) [code] [data]
10. Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "On the Origin of Ground–State Vacuum–Field Catalysis: Equilibrium Consideration"
J. Chem. Phys., 152, 234107 (2020)
9. Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik. "Quasiclassical Modeling of Cavity Quantum Electrodynamics"
Phys. Rev. A, 101, 033831 (2020) [code]
8. Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik. "Understanding the Nature of Mean–Field Semiclassical Light–Matter Dynamics: An Investigation of Energy Transfer, Electron–Electron Correlations, External Driving, and Long–Time Detailed Balance"
Phys. Rev. A, 100, 062509 (2019)
7. Hsing-Ta Chen, Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "Understanding Detailed Balance for an Electron–Radiation System Through Mixed Quantum–Classical Electrodynamics"
Phys. Rev. A, 100, 010101 (2019)
6. Hsing-Ta Chen, Tao E. Li, Abraham Nitzan, Joseph E. Subotnik. "Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited"
J. Phys. Chem. Lett., 10, 1331–1336 (2019)
5. Tao E. Li, Hsing-Ta Chen, Joseph E. Subotnik. "Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light–Matter Interactions: Understanding Energy Conservation"
J. Chem. Theory Comput., 15, 1957–1973 (2019)
4. Hsing-Ta Chen, Tao E. Li, Maxim Sukharev, Abraham Nitzan, Joseph E. Subotnik. "Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering"
J. Chem. Phys., 150, 044103 (2019)
3. Hsing-Ta Chen, Tao E. Li, Maxim Sukharev, Abraham Nitzan, Joseph E. Subotnik. "Ehrenfest+R dynamics. I. A Mixed Quantum–Classical Electrodynamics Simulation of Spontaneous Emission"
J. Chem. Phys., 150, 044102 (2019)
2. Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Maxim Sukharev, Joseph E. Subotnik. "A necessary trade-off for semiclassical electrodynamics: Accurate short-range Coulomb interactions versus the enforcement of causality?"
J. Phys. Chem. Lett., 9, 5955–5961 (2018)
1. Tao E. Li, Abraham Nitzan, Maxim Sukharev, Todd Martinez, Hsing-Ta Chen, Joseph E. Subotnik. "Mixed Quantum–Classical Electrodynamics: Understanding Spontaneous Decay and Zero–Point Energy"
Phys. Rev. A, 97, 032105 (2018)