# Jianfeng Lu

### **Professor of Mathematics**

Associate Professor of Chemistry (Secondary)

Associate Professor in Physics (Secondary)

Associate Professor of Chemistry (Secondary)

Associate Professor in Physics (Secondary)

###### Links

### Overview

Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science and other related fields.

More specifically, his current research focuses include:

Electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis; rare events and sampling techniques.

### Selected Grants

NRT-HDR: Harnessing AI for Autonomous Material Design awarded by National Science Foundation (Participants). 2020 to 2025

Innovation of Numerical Methods for High-Dimensional Problems awarded by National Science Foundation (Principal Investigator). 2020 to 2023

FET: Small: Efficient Inference Tools for Quantum Systems: Algorithms, Applications, and Analysis awarded by National Science Foundation (Co-Principal Investigator). 2019 to 2022

HDR TRIPODS: Innovations in Data Science: Integrating Stochastic Modeling, Data Representation, and Algorithms awarded by National Science Foundation (Co-Principal Investigator). 2019 to 2022

EAGER-QAC-QSA: Resource Reduction in Quantum Computational Chemistry Mapping by Optimizing Orbital Basis Sets awarded by National Science Foundation (Principal Investigator). 2020 to 2022

Quantum Computing in Chemical and Material Sciences awarded by Department of Energy (Co-Principal Investigator). 2018 to 2021

Collaborative Research: SI2-SSI: ELSI-Infrastructure for Scalable Electronic Structure Theory awarded by National Science Foundation (Co-Principal Investigator). 2015 to 2021

CAREER: Research and training in advanced computational methods for quantum and statistical mechanics awarded by National Science Foundation (Principal Investigator). 2015 to 2020

Mathematical Problems for Electronic Structure Models awarded by National Science Foundation (Principal Investigator). 2013 to 2016

Yu, V. W. Z., et al. “ELSI — An open infrastructure for electronic structure solvers.” *Computer Physics Communications*, vol. 256, Nov. 2020. *Scopus*, doi:10.1016/j.cpc.2020.107459.
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Li, W., et al. “Fisher information regularization schemes for Wasserstein gradient flows.” *Journal of Computational Physics*, vol. 416, Sept. 2020. *Scopus*, doi:10.1016/j.jcp.2020.109449.
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Li, Yingzhou, and Jianfeng Lu. “Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget.” *Journal of Chemical Theory and Computation*, Aug. 2020. *Epmc*, doi:10.1021/acs.jctc.0c00613.
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Gao, Y., et al. “Analysis of a continuum theory for broken bond crystal surface models with evaporation and deposition effects.” *Nonlinearity*, vol. 33, no. 8, Aug. 2020, pp. 3816–45. *Scopus*, doi:10.1088/1361-6544/ab853d.
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Ge, R., et al. “Estimating normalizing constants for log-concave distributions: Algorithms and lower bounds.” *Proceedings of the Annual Acm Symposium on Theory of Computing*, June 2020, pp. 579–86. *Scopus*, doi:10.1145/3357713.3384289.
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Nishimura, A., et al. “Discontinuous Hamiltonian Monte Carlo for discrete parameters and discontinuous likelihoods.” *Biometrika*, vol. 107, no. 2, June 2020, pp. 365–80. *Scopus*, doi:10.1093/biomet/asz083.
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Li, Y., et al. “Variational training of neural network approximations of solution maps for physical models.” *Journal of Computational Physics*, vol. 409, May 2020. *Scopus*, doi:10.1016/j.jcp.2020.109338.
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Lu, J., et al. “Quadrature Points via Heat Kernel Repulsion.” *Constructive Approximation*, vol. 51, no. 1, Feb. 2020, pp. 27–48. *Scopus*, doi:10.1007/s00365-019-09471-4.
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Lu, J., and S. Steinerberger. “A dimension-free hermite-hadamard inequality via gradient estimates for the torsion function.” *Proceedings of the American Mathematical Society*, vol. 148, no. 2, Jan. 2020, pp. 673–79. *Scopus*, doi:10.1090/proc/14843.
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Lu, J., et al. “Dirac operators and domain walls.” *Siam Journal on Mathematical Analysis*, vol. 52, no. 2, Jan. 2020, pp. 1115–45. *Scopus*, doi:10.1137/19M127416X.
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## Pages

Yu, Victor, et al. “Large-scale benchmark of electronic structure solvers with the ELSI infrastructure.” *Abstracts of Papers of the American Chemical Society*, vol. 257, AMER CHEMICAL SOC, 2019.

Yu, Victor, et al. “ELSI: A unified software interface for Kohn-Sham electronic structure solvers.” *Abstracts of Papers of the American Chemical Society*, vol. 255, AMER CHEMICAL SOC, 2018.

Xian, Yin, et al. “CLASSIFICATION OF WHALE VOCALIZATIONS USING THE WEYL TRANSFORM.” *2015 Ieee International Conference on Acoustics, Speech, and Signal Processing (Icassp)*, 2015, pp. 773–77.

Xian, Y., et al. “Classification of whale vocalizations using the Weyl transform.” *Icassp, Ieee International Conference on Acoustics, Speech and Signal Processing Proceedings*, vol. 2015-August, 2015, pp. 773–77. *Scopus*, doi:10.1109/ICASSP.2015.7178074.
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Yang, X., and J. Lu. “Seismic modeling using the frozen Gaussian approximation.” *Society of Exploration Geophysicists International Exposition and 83rd Annual Meeting, Seg 2013: Expanding Geophysical Frontiers*, 2013, pp. 4677–82. *Scopus*, doi:10.1190/segam2013-1225.1.
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