Research output
Preprints, journal articles, and related software references from the Asthana Group.
Journal article
On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers
Journal article
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Preprint
Exact and Tunable Quantum Krylov Subspaces via Unitary Decomposition
Preprint
Chemically decisive benchmarks on the path to quantum utility
2025: On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers
J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.5c02010
2024: Physics-Informed Neural Networks for Quantum Wavefunctions
ICAA IEEE Conference Paper, 2024
2023: Analytic gradients for spinor-based relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method
J. Chem. Phys. 159, 244113 (2023)
2023: Quantum simulation of molecular response properties
J. Chem. Theory Comput. 19, 24, 9136
2023: Minimizing state preparation times in pulse-level variational molecular simulations
PR Applied 19, 064071 (2023)
2023: Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Chem. Sci. 14, 2405 (2023)
2022: Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits
J. Chem. Theory Comput. 18, 5312 (2022)
2021: Analytic evaluation of energy first derivatives for spin-orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties
J. Chem. Phys. 154, 064110 (2021)
2020: Mapping the Electronic Structure of the Uranium(VI) Dinitride Molecule, UN2
J. Phys. Chem. A 124, 6486 (2020)
2019: Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals
J. Chem. Phys. 150, 074102 (2019)
2018: Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications
J. Chem. Phys. 148, 244110 (2018)
2018: Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals
J. Chem. Phys. 148, 034106 (2018)
A selection of software connected to the group’s research program and prior work.