Postdoctoral Researcher, School of Physics, Peking University

I work on path integral molecular dynamics (PIMD) — developing algorithms that make quantum simulations of nuclei faster, and building a Lee–Yang theory framework for the fermion sign problem.

• 📧 Email: frankcongwang@pku.edu.cn
• 🏠 Website: frankcongwang.github.io
• 🎓 Ph.D. in Physical Chemistry, Beijing Normal University (2022), advisors: Jiu-Shu Shao, Jian Liu
• 🔬 Postdoc with Xin-Zheng Li, Peking University (2023–present)

• Acceleration of PIMD methods — middle-scheme thermostat algorithms (adopted by Amber), factorized generalized fourth-order decompositions, and perturbed path integrals
• Fermion sign problem & PIMD of indistinguishable particles — Lee–Yang zeros, analytic continuation on the complex plane, and re-weighted simulation for interacting systems

1. Wang†, He†, Zeng, Yang, Ye*, Li*, Revisiting the fermion sign problem from the structure of Lee-Yang zeros. III. Re-weighted simulation and identification of zeros — to be submitted
2. He†, Zeng†, Yang, Wang*, Ye*, Li*, Revisiting the fermion sign problem from the structure of Lee-Yang zeros. II. Finite temperature results and continuation on the complex plane — arXiv:2606.07415, submitted to Phys. Rev. E
3. He†, Zeng†, Yang, Wang*, Ye*, Li*, Revisiting the fermion sign problem from the structure of Lee-Yang zeros. I. The form of the partition function for anyons and its zeros at 0 K, Phys. Rev. E 113, 024115 (2026)
4. Liang†, Wang†, Wang†, Wang, She, Wang, Shao, Liu*, An efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations, J. Chem. Theory Comput. 21, 6394 (2025)
5. Wang†, Zhang†, Liu*, Shao*, Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator, Chin. J. Chem. Phys. 35, 516 (2022)
6. Li, Han, Chai, Wang, Zhang, Chen, Liu*, Shao*, Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics, J. Chem. Phys. 147, 184104 (2017)
7. Wang, Zhang, Liu*, Shao*, An efficient algorithm for the fourth-order decomposition for path integral molecular dynamics — in preparation
8. Wang, Zhang, Liu*, Shao*, Application of the generalized fourth-order decomposition schemes to perturbed path integral — in preparation

† co-first author, * corresponding author

• Revisiting the fermion sign problem from the structure of Lee-Yang zeros — Oral report, The 19th National Conference on Chemical Dynamics, Chun'an, Hangzhou, September 2025
• Lee-Yang zeros and path integral molecular dynamics of indistinguishable particles — Awarded poster, The 35th Chinese Chemical Society Congress, Chongqing, April 2026
• Fermion sign problem and distribution of Lee-Yang zeros — Awarded poster, Frontiers in Ab Initio Quantum Molecular Dynamics (CECAM Flagship School), Beijing, July 2026
• Efficient algorithms for sampling canonical and isobaric ensembles via molecular dynamics — Awarded poster, The 31st Chinese Chemical Society Congress, Hangzhou, May 2018

• China Youth Science and Technology Innovation Award Fund (小平科技创新团队), team leader, Nankai University, 2014

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