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, UN_2
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.