Shiv Upadhyay

14PUBLICATIONS
134CO-AUTHORS
OptimisationFormal methods for softwareElectronic and magnetic properties of condensed matter; superconductivityRadiation and matterTheoretical quantum chemistry
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Publications (14)

|Oct 15, 2026
Quaternion Dirac-Coulomb-Breit integral transformation for relativistic four-component correlated electronic structure theory.

|Sep 10, 2026
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project.

|Jul 01, 2026
Spin-orbit-resolved strong-field ionization from real-time relativistic dynamics.

|Apr 20, 2026
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space.

|Dec 10, 2025
Numerically exact configuration interaction at quadrillion-determinant scale.

Agam Shayit, Can Liao, Shiv Upadhyay

|Nov 14, 2025
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage.

Amanda Dumi, Shiv Upadhyay, Hassan Harb

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Frequent Collaborators

7 joint publications

Xiaosong Li

3 joint publications

Kenneth D Jordan

2 joint publications

Scott M Garner

2 joint publications

Sharon Hammes-Schiffer