Publications

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)

Chemically decisive benchmarks on the path to quantum utility

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

arXiv:2601.10813 (2026)

Exact and Tunable Quantum Krylov Subspaces via Unitary Decomposition

Ayush Asthana

arXiv:2512.11788 (2025)

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 Variational Quantum Eigensolver: Escaping Barren Plateaus through Staircase Descent

Hao Zhang, Ayush Asthana

arXiv:2509.13096 (2025)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)