Ayush Asthana
Affiliations: | 2023- | The University of North Dakota, Grand Forks, ND, United States |
Area:
Theoretical and computational chemistryWebsite:
https://theasthanagroup.com/Google:
"Ayush Asthana"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Thomas Daniel Crawford | research assistant | 2014-2014 | Virginia Tech | |
| Srihari Keshavamurthy | grad student | 2011-2016 | IIT Kanpur | |
| (BS/MS. co-advisor.) | ||||
| Debashis Mukherjee | grad student | 2011-2016 | IIT Kanpur | |
| (BS/MS: Treatment of Bond Breaking and handling of Quasi-Degeneracy: Formulation of a multi-reference analog of Single reference Perturbation Theory of 2nd order.) | ||||
| Lan Cheng | grad student | 2016-2021 | Johns Hopkins | |
| (Ph.D. Development of relativistic quantum chemistry methods for heavy-element containing molecules.) | ||||
| Nicholas J. Mayhall | post-doc | 2021-2023 | Virginia Tech | |
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Publications
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| Zhang C, Zheng X, Liu J, et al. (2023) Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method. The Journal of Chemical Physics. 159 |
| Kumar A, Asthana A, Abraham V, et al. (2023) Quantum Simulation of Molecular Response Properties in the NISQ Era. Journal of Chemical Theory and Computation |
| Asthana A, Kumar A, Abraham V, et al. (2023) 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 |
| Kumar A, Asthana A, Masteran C, et al. (2022) Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits. Journal of Chemical Theory and Computation |
| Liu J, Zheng X, Asthana A, et al. (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. The Journal of Chemical Physics. 154: 064110 |
| Liu G, Zhang C, Ciborowski SM, et al. (2020) Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN. The Journal of Physical Chemistry. A |
| Asthana A, Liu J, Cheng L. (2019) 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 |
| Liu J, Asthana A, Cheng L, et al. (2018) Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications. The Journal of Chemical Physics. 148: 244110 |
| Liu J, Shen Y, Asthana A, et al. (2018) Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals. The Journal of Chemical Physics. 148: 034106 |