1. Excited-state electronic structure theory;

2. Multi-scale reaction dynamics;

3. Quantum biology.

Yangyi Lu, graduated from Peking University in 2012 with Bachelor’s degree in Science. At the same time, he joined Prof. Jun Li’s Laboratory in Tsinghua University and performed research on first-principles studies of photo-electron spectroscopy of molecules containing transition-metals. Then he went to the Ohio State University in United States for graduate studies and earned his doctoral degree in 2018 under the supervision of Prof. Dongping Zhong. His research focused on theoretical understanding of ultrafast reaction dynamics in photo-receptors and photo-enzymes. After graduation, he continued his research on excited-state quantum dynamics in biology with Prof. Dongping Zhong. Meanwhile, he visited Shanghai Jiao Tong University for collaborative search in photo-biology. In late 2021, he joined Shenzhen Bay Laboratory and started working on electronic-structure theory. In 2022, he received the Shenzhen Bay Fellowship. He and Prof. Jiali Gao established the Multi-State Density Functional Theory (MSDFT), which is an exact electronic-structure theory that treats ground and excited states on an equal footing. For this contribution, he received the prestigious Tang Au-Chin Youth Award on Theoretical Chemistry in 2023. 

Yangyi Lu established an exact electronic structure theory of excited states, named multi-state density functional theory (MSDFT): (a). proposed and proved three fundamental theorems of MSDFT; (b). derived the non-orthogonal self-consistent-field theory (NOSCF); (c). applied the theory to simulate strongly correlated systems, including bond dissociation and conical intersections. Because of MSDFT, the density functional theory becomes a complete quantum-mechanical theory. On the other hand, he systematically developed a kinetic theory of ultrafast electron transfer reactions in photo-biological systems: (a). elucidated the influence of multiscale protein motions on the reaction dynamics; (b). proposed and verified experimentally the effect of ergodicity breaking on the reaction dynamics. Being the first or corresponding author, he published more than 10 papers in renowned journals, including Nature Communications、Journal of Physical Chemistry Letters、Journal of Chemical Theory and Computation, etc. In 2024, Yangyi Lu was elected to the Early Career Advisory Board of Journal of Chemical Theory and Computation.

2023 Tang Au-Chin Youth Award on Theoretical Chemistry

2024 Shenzhen High-Caliber Personnel

1. Lu, Y.* & Gao, J.* Multi-state density functional theory of excited states, J. Phys. Chem. Lett. 13, 33, 7762-7769 (2022).

2. Lu, Y.* & Gao, J.* Fundamental variable and density representation in multistate DFT for excited states, J. Chem. Theory Comput. 18, 12, 7403-7411(2022).

3. Lu, Y.* Zhao, R., Zhang, J., Liu, M.* & Gao, J.* Minimal active space: NOSCF and NOSI in multistate density functional theory, J. Chem. Theory Comput. 18, 11, 6407-6420(2022).

4. Lu, Y.* & Gao, J. Structure of Multi-State Correlation in Electronic Systems, J. Chem. Theory Comput. 20, 19, 8474-8481 (2024).

5. Hettich, C. P., Zhang, X., Kemper, D., Zhao, R., Zhou, S., Lu, Y., Gao, J.*, Zhang, J.* & Liu, M.* Multistate Energy Decomposition Analysis of Molecular Excited States, J. Am. Chem. Soc. Au, 3(7): 1800-1819 (2023).

6. Zhu, H., Zhao, R., Lu, Y., Liu, M.*, Zhang, J.* & Gao, J.* Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory, J. Phys. Chem. A, 127(40): 8473–8485 (2023).

7. Lu, Y., Kundu, M. & Zhong, D. Effects of nonequilibrium fluctuations on ultrafast short-range electron transfer dynamics. Nat. Comm. 11, 2822 (2020).

8. Lu, Y. & Zhong, D. Nonequilibrium dynamics of photoinduced forward and backward electron transfer reactions. J. Chem. Phys. 152, 065102 (2020). (Special topic on ultrafast molecular sciences by femtosecond photons and electrons)

9. Lu, Y.  & Zhong, D. Understanding short-range electron transfer dynamics in proteins.  J. Phys. Chem. Lett. 10, 346-351 (2019).

Yang, J., Zhang, Y., Lu, Y., Wang, L., Lu, F., & Zhong, D. Ultrafast dynamics of nonequilibrium short-range electron transfer in semiquinone flavodoxin. J. Phys. Chem. Lett. 13, 3202-3208 (2022).