2025: On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers

Prince Frederick Kwao, Srivathsan Poyyapakkam Sundar, Brajesh Gupt, and Ayush Asthana

arxiv.org/2503.09670

2023: Analytic gradients for spinor-based relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

Chaoqun Zhang, Xuechen Zheng, Junzi Liu, Ayush Asthana, and Lan Cheng, J. Chem. Phys., 159, 244113, 2023

2023: Quantum simulation of molecular response properties

Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T Daniel Crawford, Nicholas J Mayhall, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub, J. Chem. Theory Comp., J. Chem. Theory Comput. 19, 24, 9136

2023: Minimizing state preparation times in pulse-level variational molecular simulations

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

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

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, 2023.

2022: 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, 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

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

J. Chem. Theory Comput., 154, 064110, 2021.

2020: 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, 6486, 2020.

2019: 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.

2018: 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.

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.