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Ayush Asthana - Publications

Affiliations: 
2023- The University of North Dakota, Grand Forks, ND, United States 
Area:
Theoretical and computational chemistry
Website:
https://theasthanagroup.com/
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9 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Zhang C, Zheng X, Liu J, Asthana A, Cheng L. Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method. The Journal of Chemical Physics. 159. PMID 38153147 DOI: 10.1063/5.0175041  0.661
2023 Kumar A, Asthana A, Abraham V, Crawford TD, Mayhall NJ, Zhang Y, Cincio L, Tretiak S, Dub PA. Quantum Simulation of Molecular Response Properties in the NISQ Era. Journal of Chemical Theory and Computation. PMID 38054645 DOI: 10.1021/acs.jctc.3c00731  0.623
2023 Asthana A, Kumar A, Abraham V, Grimsley H, Zhang Y, Cincio L, Tretiak S, Dub PA, Economou SE, Barnes E, Mayhall NJ. Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical Science. 14: 2405-2418. PMID 36873839 DOI: 10.1039/d2sc05371c  0.651
2022 Kumar A, Asthana A, Masteran C, Valeev EF, Zhang Y, Cincio L, Tretiak S, Dub PA. Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits. Journal of Chemical Theory and Computation. PMID 35984716 DOI: 10.1021/acs.jctc.2c00520  0.572
2021 Liu J, Zheng X, Asthana A, Zhang C, Cheng L. 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. The Journal of Chemical Physics. 154: 064110. PMID 33588557 DOI: 10.1063/5.0038779  0.605
2020 Liu G, Zhang C, Ciborowski SM, Asthana A, Cheng L, Bowen KH. Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN. The Journal of Physical Chemistry. A. PMID 32700533 DOI: 10.1021/acs.jpca.0c03735  0.565
2019 Asthana A, Liu J, Cheng L. Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals. The Journal of Chemical Physics. 150: 074102. PMID 30795663 DOI: 10.1063/1.5081715  0.648
2018 Liu J, Asthana A, Cheng L, Mukherjee D. Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications. The Journal of Chemical Physics. 148: 244110. PMID 29960360 DOI: 10.1063/1.5030344  0.642
2018 Liu J, Shen Y, Asthana A, Cheng L. Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals. The Journal of Chemical Physics. 148: 034106. PMID 29352798 DOI: 10.1063/1.5009177  0.614
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