People

Shiv
Upadhyay
Alumni, Postdoctoral Researcher
Currently: Sandia National Laboratories

shivupa@uw.edu
321 Bagley Hall Department of Chemistry
University of Washington
Seattle, WA 98195-1700


Education

  • 2023
    PhDUniversity of Pittsburgh


Publications

  1. Chirality-Driven Magnetization Emerges From Relativistic Four-Current Dynamics
    Shiv Upadhyay, Xuechen Zheng, Tian Wang, Shayit , Jun Liu, Dali Sun, Xiaosong Li
    APL Computational Physics2026, 2, 016103
  2. Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
    Shiv Upadhyay, Agam Shayit, Tianyuan Zhang, Stephen H. Yuwono, A. Eugene DePrince III, Xiaosong Li
    Journal of Chemical Theory and Computation2026, 22, 4358-4366
  3. Spin–Orbit-Resolved Strong-Field Ionization from Real-Time Relativistic Dynamics
    Mengqi Yang, Shiv Upadhyay, Aodong Liu, Xiaosong Li
    The Journal of Chemical Physics2026, 165, 014105
  4. Time-resolved Vibronic Spectra with Nuclear–Electronic Orbital Time-Dependent Configuration Interaction
    Scott M. Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer
    The Journal of Chemical Physics2025, 162, 044108
  5. Unraveling Ground-State Electron Transfer in Photoredox n-Doping of Conjugated Polymers through Real-Time Quantum Dynamics
    Mengqi Yang, Xinzheng Yang, Eleftherios Lambros, Shiv Upadhyay, Liang Yan, Wei You, Xiaosong Li
    Journal of the American Chemical Society2025, 147, 24095-24102
  6. Numerically Exact Configuration Interactionat Quadrillion-Determinant Scale
    Agam Shayit, Can Liao, Shiv Upadhyay, Hang Hu, Tianyuan Zhang, A. Eugene DePrince III, Chao Yang, Xiaosong Li
    Nature Communications2025, 16, 11016
  7. Nuclear–Electronic Orbital Time-Dependent Configuration Interaction Method
    Scott M. Garner, Shiv Upadhyay, Xiaosong Li, and Sharon Hammes-Schiffer
    The Journal of Physical Chemistry Letters2024, 15, 6017-6023
  8. Small Tensor Product Distributed Active Space (STP-DAS) Framework for Relativistic and Non-relativistic Multiconfiguration Calculations: Scaling from 109 on a Laptop to 1012 Determinants on a Supercomputer
    Hang Hu, Shiv Upadhyay, Lixin Lu, Andrew J. Jenkins, Tianyuan Zhang, Agam Shayit, Stefan Knecht, Xiaosong Li
    Chemical Physics Reviews2024, 5, 041404