Research output

Publications

Quantum chemistry, quantum computing, and molecular simulation.

^* Corresponding author

At UND

Triples-correction diagrams and excitation-character analysis for molecular biexcited states.

Resolving molecular biexcited states using classical leading-order triples corrections to quantum equation-of-motion UCCSD

Zachary W. Windom^*, Prince Kwao, Luke Bertels, Daniel Claudino^*, Ayush Asthana^*, Rodney J. Bartlett

arXiv:2610.09260 (2026)

Lowest hydrogen excited-state energy curves from TEPID-ADAPT.

Quantum simulation of molecular excited-state manifolds and energies using the TEPID-ADAPT-VQE algorithm

Jason Saroni^*, Bharath Sambasivam, Ayush Asthana, Edwin Barnes

arXiv:2606.29547 (2026)

Ground- and excited-state potential energy curves of water from q-sc-EOM.

Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM

Srivathsan Poyyapakkam Sundar, Prince Frederick Kwao, Alexey Galda, Ayush Asthana^*

arXiv:2604.05380 (2026)

Nitrogen, iron sulfide, an iron-sulfur cluster, and uranium benchmark molecules.

Chemically decisive benchmarks on the path to quantum utility

Srivathsan Poyyapakkam Sundar, Vibin Abraham, Bo Peng^*, Ayush Asthana^*

arXiv:2601.10813 (2026)

Energy-error convergence for nitrogen using quantum Krylov subspaces.

Exact and Tunable Quantum Krylov Subspaces via Unitary Decomposition

Ayush Asthana^*

arXiv:2512.11788 (2025)

Comparison of noise sensitivity in QSE and q-sc-EOM eigenvalue equations.

Generalized Eigenvalue Problem in Subspace-Based Excited-State Methods for Quantum Computers

Prince Frederick Kwao, Srivathsan Poyyapakkam Sundar, Brajesh Gupt, Ayush Asthana^*

J. Chem. Theory Comput. 22, 6, 2892-2903 (2026)

Cyclic reference expansion descending through successive variational energy landscapes.

Cyclic Variational Quantum Eigensolver: Escaping Barren Plateaus through Staircase Descent

Hao Zhang, Ayush Asthana

arXiv:2509.13096 (2025)

Conceptual neural network and quantum wavefunction constrained by the Schrödinger equation.

Physics-Informed Neural Networks for Quantum Wavefunctions

Istiak Mahmud, Ayush Asthana, Mark Hoffmann, Ahmed Abdelhadi

2024 International Conference on Computer and Applications (ICCA), 1-10 (2024)

Schematic radium molecules and equilibrium-geometry optimization.

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

Chaoqun Zhang, Xuechen Zheng, Junzi Liu, Ayush Asthana, Lan Cheng^*

J. Chem. Phys. 159, 244113 (2023)

Water UV-visible spectrum calculated with quantum response methods.

Quantum Simulation of Molecular Response Properties in the NISQ Era

Ashutosh Kumar^*, Ayush Asthana, Vibin Abraham, T. Daniel Crawford, Nicholas J. Mayhall, Yu Zhang^*, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub^*

J. Chem. Theory Comput. 19, 24, 9136-9150 (2023)

Before joining UND

Graphical abstract connecting quantum-state preparation with molecular excitation energies.

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Ayush Asthana^*, Ashutosh Kumar^*, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall^*

Chem. Sci. 14, 2405-2418 (2023)

Orbital and complementary auxiliary basis spaces used in the transcorrelated Hamiltonian.

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Ashutosh Kumar^*, Ayush Asthana, Conner Masteran, Edward F. Valeev^*, Yu Zhang^*, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub

J. Chem. Theory Comput. 18, 9, 5312-5324 (2022)

Shorter quantum-state evolution paths through additional transmon levels.

Leakage Reduces Device Coherence Demands for Pulse-Level Molecular Simulations

Ayush Asthana, Chenxu Liu, Oinam Romesh Meitei, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall^*

Phys. Rev. Applied 19, 064071 (2023)

Schematic ytterbium fluoride molecule with dipole and electric-field-gradient motifs.

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

Junzi Liu, Xuechen Zheng, Ayush Asthana, Chaoqun Zhang, Lan Cheng^*

J. Chem. Phys. 154, 064110 (2021)

Uranium dinitride anion photoelectron spectrum.

Mapping the Electronic Structure of the Uranium(VI) Dinitride Molecule, UN₂

Gaoxiang Liu, Chaoqun Zhang, Sandra M. Ciborowski, Ayush Asthana, Lan Cheng^*, Kit H. Bowen^*

J. Phys. Chem. A 124, 32, 6486-6492 (2020)

Schematic bismuth and triiodide molecules with relativistic excitation levels.

Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals

Ayush Asthana, Junzi Liu, Lan Cheng^*

J. Chem. Phys. 150, 074102 (2019)

Schematic molecule, Hermitian matrix, and excitation levels for UCC3.

Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications

Junzi Liu, Ayush Asthana^*, Lan Cheng^*, Debashis Mukherjee

J. Chem. Phys. 148, 244110 (2018)

Schematic thallium atom and spin-orbit splitting of its P states.

Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals

Junzi Liu, Yue Shen, Ayush Asthana, Lan Cheng^*

J. Chem. Phys. 148, 034106 (2018)