Novel Algorithms for Excited-State Methods

Presentations

• Stochastic tensor contraction for many-body methods

  ORAL · Invited

  March 18, 2026, 12:00 PM – March 18, 2026, 12:36 PM

  Presenters

  • Garnet Kin-Lic K Chan

    • California Institute of Technology
    • Caltech

  Authors

  • Garnet Kin-Lic K Chan

    • California Institute of Technology
    • Caltech

  • Jiace Sun

    • Caltech

  View abstract →

• Implementation of all-electron time-dependent adiabatic GW and real-time TDDFT in PySCF

  ORAL

  March 18, 2026, 12:36 PM – March 18, 2026, 12:48 PM

  Presenters

  • Christopher G Hillenbrand

    • Yale University

  Authors

  • Christopher G Hillenbrand

    • Yale University

  • Tianyu Zhu

    • Yale University

  View abstract →

• Spin-dependent Stochastic GW Calculations and Vertex correction

  ORAL

  March 18, 2026, 12:48 PM – March 18, 2026, 1:00 PM

  Publication: Jiang, Xuance, and Vojtech Vlcek. "Cost Reduction in Spin-dependent Stochastic GW Calculations." arXiv
  preprint arXiv:2509.14700 (2025)

  Presenters

  • Xuance Jiang

    • University of California, Santa Barbara

  Authors

  • Xuance Jiang

    • University of California, Santa Barbara

  • Vojtech Vlcek

    • University of California, Santa Barbara

  View abstract →

• Accelerating Quantum Many-body Calculations in and out of Equilibrium

  ORAL

  March 18, 2026, 1:00 PM – March 18, 2026, 1:12 PM

  Publication: B. Zhang, D. Weinberg, C.-E. Hsu, A. R Altman, Y. Shi, J. B. White III, D. Vigil-Fowler, S. G. Louie, J. R. Deslippe, F. H. da Jornada, Z. Li, M. Del Ben, Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms, arXiv:2509.23018 (2025).

  Presenters

  • Benran Zhang

    • University of Southern California

  Authors

  • Benran Zhang

    • University of Southern California

  • Zhenfa Zheng

    • University of Southern California

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Zhenglu Li

    • University of Southern California

  View abstract →

• Accurate relative core-level binding energies from pseudopotential DFT with a modified static GW approximation

  ORAL

  March 18, 2026, 1:12 PM – March 18, 2026, 1:24 PM

  Presenters

  • John Vinson

    • National Institute of Standards and Technology (NIST)

  Authors

  • John Vinson

    • National Institute of Standards and Technology (NIST)

  • Sasawat Jamnuch

    • Theiss Research

  View abstract →

• Randomized Low-rank Construction and Representation of the RPA Screening

  ORAL

  March 18, 2026, 1:24 PM – March 18, 2026, 1:36 PM

  Presenters

  • Yuming Shi

    • Stanford University

  Authors

  • Yuming Shi

    • Stanford University

  • Ada (Yanzhen) Wang

    • Stanford University

  • Felipe H da Jornada

    • Stanford University

  View abstract →

• Spectrum masking approach to study moiré excitons in van der Waals heterostructures

  ORAL

  March 18, 2026, 1:36 PM – March 18, 2026, 1:48 PM

  Presenters

  • Mit H. Naik

    • University of Texas at Austin
    • The University of Texas at Austin

  Authors

  • Rwik Dutta

    • University of Texas at Austin

  • Giovanny Espitia

    • The University of Texas at Austin
    • University of Texas at Austin

  • Mit H. Naik

    • University of Texas at Austin
    • The University of Texas at Austin

  View abstract →

• Interpolative separable density fitting on adaptive real space grids

  ORAL

  March 18, 2026, 1:48 PM – March 18, 2026, 2:00 PM

  Presenters

  • Jason Kaye

    • Simons Foundation (Flatiron Institute)

  Authors

  • Jason Kaye

    • Simons Foundation (Flatiron Institute)

  • Chia-Nan Yeh

    • Simons Foundation (Flatiron Institute)

  • Miguel A Morales

    • Simons Foundation (Flatiron Institute)

  • Hai Zhu

    • Westlake University

  • Leslie Greengard

    • Flatiron Institute, Simons Foundation

  • Shidong Jiang

    • Flatiron Institute, Simons Foundation

  View abstract →

• Scalable Δ-Self-Consistent-Field Calculations of Core Electron Binding Energies in Periodic and Aperiodic Systems using FHI-aims

  ORAL

  March 18, 2026, 2:00 PM – March 18, 2026, 2:12 PM

  Publication: Blum et al., "Roadmap on Advancements of the FHI-aims Software Package", arXiv:2505.00125 (2025)

  Presenters

  • Juhan Matthias Kahk

    • University of Tartu

  Authors

  • Juhan Matthias Kahk

    • University of Tartu

  • Dylan Morgan

    • University of Warwick

  • Reinhard Maurer

    • University of Warwick

  View abstract →

• Deep Learning DFT Hamiltonians for Ground and Excited-state Calculations of Complex Materials

  ORAL

  March 18, 2026, 2:12 PM – March 18, 2026, 2:24 PM

  Presenters

  • Ada (Yanzhen) Wang

    • Stanford University

  Authors

  • Ada (Yanzhen) Wang

    • Stanford University

  • Yang Li

    • Tsinghua University

  • Boheng Zhao

    • Tsinghua University

  • Wenhui Duan

    • State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China
    • Tsinghua University

  • Yong Xu

    • State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China
    • Tsinghua University

  • Felipe H da Jornada

    • Stanford University

  View abstract →

• Accelerating first-principles GW calculations using deep learning

  ORAL

  March 18, 2026, 2:24 PM – March 18, 2026, 2:36 PM

  Publication: [1] X. Gong, H. Li, N. Zou, R. Xu, W. Duan and Y. Xu, Nat. Commun. 14, 2848 (2023).
  [2] H. Li, Z. Wang, N. Zou, M. Ye, R. Xu, X. Gong, W. Duan and Y. Xu, Nat. Comput. Sci. 2, 367 (2022).
  [3] Y. Wang et al., Universal materials model of deep-learning density functional theory Hamiltonian, Science Bulletin S2095927324004079 (2024).

  Presenters

  • Xiaoxun Gong

    • Department of Physics, University of California, Berkeley, CA, USA; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
    • University of California, Berkeley

  Authors

  • Xiaoxun Gong

    • Department of Physics, University of California, Berkeley, CA, USA; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
    • University of California, Berkeley

  • Zechen Tang

    • State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China

  • Wenhui Duan

    • State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China
    • Tsinghua University

  • Yong Xu

    • State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China
    • Tsinghua University

  • Steven G Louie

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA, USA; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  View abstract →

• Beyond the one-body Green's function: Multichannel Dyson equations for photoemission spectra

  ORAL

  March 18, 2026, 2:36 PM – March 18, 2026, 2:48 PM

  Publication: [1] Riva, Romaniello, Berger, Phys. Rev. B 110, 115140
  [2] Riva, Romaniello, Berger, Phys. Rev. Lett. 131, 216401
  [3] Paggi, Berger, Romaniello, J. Chem. Phys. 163, 154109 (2025)

  Presenters

  • Stefano Paggi

    • Université de Toulouse

  Authors

  • Stefano Paggi

    • Université de Toulouse

  • Arjan Berger

    • Université de Toulouse

  • Pina Romaniello

    • Université de Toulouse

  View abstract →

• Fast and accurate ARPES simulations from first-principles within a plane-wave framework

  ORAL

  March 18, 2026, 2:48 PM – March 18, 2026, 3:00 PM

  Presenters

  • Gian Parusa

    • Paul Scherrer Institute

  Authors

  • Gian Parusa

    • Paul Scherrer Institute

  • samuel Beaulieu

    • Universite de Bordeaux

  • Michael Schueler

    • Paul Scherrer Institute

  View abstract →