Electronic Structure Theory and Machine Learning I

Presentations

• Constrained Nuclear–Electronic Orbital Method for Periodic Density Functional Theory

  ORAL

  March 16, 2026, 3:30 PM – March 16, 2026, 3:42 PM

  Publication: (1) Constrained nuclear-electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces. S. Liu, J. Xu, Y. Kanai. J. Chem. Phys., 163, 084110 (2025)

  Presenters

  • Songrui Liu

    • University of North Carolina at Chapel Hill

  Authors

  • Songrui Liu

    • University of North Carolina at Chapel Hill

  • Jianhang Xu

    • University of North Carolina at Chapel Hill

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill

  View abstract →

• Mitigating the Projection-Size Dependence in the DFT+U Method

  ORAL

  March 16, 2026, 3:42 PM – March 16, 2026, 3:54 PM

  Presenters

  • Manjula Raman

    • Baylor University

  Authors

  • Manjula Raman

    • Baylor University

  • Kenneth Park

    • Baylor University

  View abstract →

• Towards Low-Scaling Perturbative Energy Corrections for Efficient MPCC Simulations

  ORAL

  March 16, 2026, 3:54 PM – March 16, 2026, 4:06 PM

  Publication: No publications yet. Manuscript based on this work is in preparation.

  Presenters

  • Muhammad Talha Aziz

    • Rensselaer polytechnic institute

  Authors

  • Muhammad Talha Aziz

    • Rensselaer polytechnic institute

  • Fabian M Faulstich

    • Rensselaer Polytechnic Institute

  • Karl Pierce

    • The Flatiron Institute

  • Avijit Shee

    • University of California, Berkeley

  • Kangbo Li

    • University of Wisconsin - Madison

  View abstract →

• Investigating the robustness of the fixed-point iteration in local-correlation Coupled-Cluster algorithms.

  ORAL

  March 16, 2026, 4:06 PM – March 16, 2026, 4:18 PM

  Publication: C.M. Muidyanselage, F.M. Faulstich, and K. Li, "Investigating the robustness of the fixed-point iteration in local-correlation Coupled-Cluster algorithms," manuscript in preparation (2025).

  Presenters

  • Chanaka D Mapa Mudiyanselage

    • Rensselaer Polytechnic Institute

  Authors

  • Chanaka D Mapa Mudiyanselage

    • Rensselaer Polytechnic Institute

  • Fabian M Faulstich

    • University of California, Berkeley

  • Kangbo Li

    • University of Wisconsin - Madison

  View abstract →

• Extending the real-time equation-of-motion coupled cluster Green's function approach: CCSDT-n approximations for core and inner-valence ionization

  ORAL

  March 16, 2026, 4:18 PM – March 16, 2026, 4:30 PM

  Presenters

  • Fernando D Vila

    • University of Washington

  Authors

  • Fernando D Vila

    • University of Washington

  • John J Rehr

    • University of Washington

  • Karol Kowalski

    • Pacific Northwest National Lab
    • Pacific Northwest National Laboratory
    • PNNL

  View abstract →

• Laplace-Transform Fixed-Sparsity Local Møller−Plesset Perturbation Theory

  ORAL

  March 16, 2026, 4:30 PM – March 16, 2026, 4:42 PM

  Presenters

  • Etienne Palos

    • University of California, Berkeley

  Authors

  • Etienne Palos

    • University of California, Berkeley

  • Zhenling Wang

    • Univeristy of California, Berkeley

  • Martin Head-Gordon

    • University of California, Berkeley

  View abstract →

• Phase Space Electronic Structure Theory: Diatomic Lambda-Doubling, spin-rotation coupling, and macroscopic Einstein-de Haas

  ORAL

  March 16, 2026, 4:42 PM – March 16, 2026, 4:54 PM

  Publication: Zhu, T.†, Peng, L.†, Zhai, H., Cui, Z. H., and Chan, G. K. L. Towards an Exact Electronic Quantum Many-Body Treatment of Kondo Correlation in Magnetic Impurities. arXiv:2405.18709, 2024. Science, in press. (†these authors contributed equally)
  Peng, L., Liu, S., Zhang, X., Chen, X., Li, C., Cheng, H.-P., and Chan, G. K.-L. Accurate Crystal Field Hamiltonians of Single-Ion Magnets at Mean-Field Cost. arXiv:2505.16905, 2025. J. Phys. Chem. Lett., in press.
  Gakiya-Teruya, M.†, Stewart, R.†, Peng, L., Liu, S., Li, C., Cheng, H.-P., Chan, G. K.-L., Hill, S., and Shatruk, M. A 54.6 GHz Clock Transition in Ho3+ Electron Spin Qubits Assembled into a Metal–Organic Framework. J. Am. Chem. Soc., 2025, 147(27), 24068–24076.
  Peng, L., Zhang, X., and Chan, G. K.-L. Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations. J. Chem. Theory Comput., 2023, 19(24), 9151–9160.

  Presenters

  • Linqing Peng

    • Princeton University

  Authors

  • Linqing Peng

    • Princeton University

  • Tian Qiu

    • Princeton University

  • Nadine Bradbury

    • Princeton University

  • Xuezhi Bian

    • Princeton University

  • Mansi Bhati

    • Princeton University

  • Robert Littlejohn

    • University of California, Berkeley

  • Nathanael M Kidwell

    • William & Mary

  • Joseph E Subotnik

    • Princeton University

  View abstract →

• Singularity subtraction methods to reduce finite-size effects in periodic quantum chemistry calculations

  ORAL

  March 16, 2026, 4:54 PM – March 16, 2026, 5:06 PM

  Publication: J. Chem. Theory Comput. 2025, 21, 18, 8863–8875. https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c01066

  Presenters

  • Stephen Jon D Quiton

    • University of California, Berkeley

  Authors

  • Stephen Jon D Quiton

    • University of California, Berkeley

  • Juan Diego Fernandez Pottecher

    • University of California, Berkeley

  • Xin Xing

    • University of California, Berkeley

  • Martin Head-Gordon

    • University of California, Berkeley

  • Lin Lin

    • University of California, Berkeley

  View abstract →

• Untangling Multireference Electronic Structure Problems using the STP-DAS Framework

  ORAL

  March 16, 2026, 5:06 PM – March 16, 2026, 5:18 PM

  Presenters

  • Shiv Upadhyay

    • University of Washington

  Authors

  • Shiv Upadhyay

    • University of Washington

  • Agam Shayit

    • University of Washington

  • Hang Hu

    • University of Washington

  • Rajat Majumder

    • University of Washington

  • Xiaosong Li

    • University of Washington

  View abstract →

• Constrained CASSCF(2,2) and Tight-binding Approach to Study Electron Transfer between a Molecule and Metal Cluster

  ORAL

  March 16, 2026, 5:18 PM – March 16, 2026, 5:30 PM

  Publication: J. Phys. Chem. A 2024, 128, 43, 9538–9550

  Presenters

  • XINCHUN WU

    • Princeton University

  Authors

  • XINCHUN WU

    • Princeton University

  • Junhan Chen

    • Princeton University

  • Joseph E Subotnik

    • Princeton University

  View abstract →

• Calculations of time-reversal symmetry-violating sensitivity parameters in a relativistic exact two-component coupled-cluster framework

  ORAL

  March 16, 2026, 5:30 PM – March 16, 2026, 5:42 PM

  Presenters

  • Tianxiang Chen

    • Johns Hopkins University

  Authors

  • Tianxiang Chen

    • Johns Hopkins University

  • Lan Cheng

    • Johns Hopkins University

  View abstract →

• Study on Self-interaction Errors on the Properties of f-electron Systems

  ORAL

  March 16, 2026, 5:42 PM – March 16, 2026, 5:54 PM

  Presenters

  • Sonam C Lhamo

    • University of Texas at El Paso

  Authors

  • Sonam C Lhamo

    • University of Texas at El Paso

  • Yoh Yamamoto

    • University of Texas at El Paso

  • Tunna Baruah

    • University of Texas at El Paso
    • university of texas at el paso

  • Rajendra R Zope

    • University of Texas at El Paso

  View abstract →

• A new generation of effective core potentials: Selected heavy 5d and 6p elements

  ORAL

  March 16, 2026, 5:54 PM – March 16, 2026, 6:06 PM

  Presenters

  • Omar Madany

    • North Carolina State University

  Authors

  • Omar Madany

    • North Carolina State University

  • Lubos Mitas

    • North Carolina State University

  View abstract →

• Relativistic Strongly Correlated Theories for Solid-State Applications

  ORAL

  March 16, 2026, 6:06 PM – March 16, 2026, 6:18 PM

  Presenters

  • Luca D Murg

    • University of Illinois in Urbana Champaign

  Authors

  • Luca D Murg

    • University of Illinois in Urbana Champaign

  • Roxanne M Tutchton

    • Los Alamos National Laboratory (LANL)

  • Christopher A Lane

    • Los Alamos National Laboratory (LANL)

  View abstract →

• Local embedding potentials for strongly correlated molecules.

  ORAL

  March 16, 2026, 6:18 PM – March 16, 2026, 6:30 PM

  Presenters

  • Adam Wasserman

    • Purdue University

  Authors

  • Adam Wasserman

    • Purdue University

  • Yuming Shi

    • Stanford University

  • Alvin Uppgard

    • Purdue University

  View abstract →