| PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 1252 | 2017 |
| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 766 | 2020 |
| Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... Nature communications 14 (1), 1952, 2023 | 166 | 2023 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 155 | 2018 |
| Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer M Motta, TP Gujarati, JE Rice, A Kumar, C Masteran, JA Latone, E Lee, ... Physical Chemistry Chemical Physics 22 (42), 24270-24281, 2020 | 67 | 2020 |
| Is there evidence for exponential quantum advantage in quantum chemistry? S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... arXiv preprint arXiv:2208.02199, 2022 | 56 | 2022 |
| Frozen virtual natural orbitals for coupled-cluster linear-response theory A Kumar, TD Crawford The Journal of Physical Chemistry A 121 (3), 708-716, 2017 | 49 | 2017 |
| Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer A Asthana, A Kumar, V Abraham, H Grimsley, Y Zhang, L Cincio, S Tretiak, ... Chemical Science 14 (9), 2405-2418, 2023 | 39 | 2023 |
| Reduced‐scaling coupled cluster response theory: Challenges and opportunities TD Crawford, A Kumar, AP Bazanté, R Di Remigio WIREs Comput Mol Sci 2019;e1406, 1-25, 2019 | 39 | 2019 |
| Quantum simulation of molecular electronic states with a transcorrelated Hamiltonian: Higher accuracy with fewer qubits A Kumar, A Asthana, C Masteran, EF Valeev, Y Zhang, L Cincio, S Tretiak, ... Journal of Chemical Theory and Computation 18 (9), 5312-5324, 2022 | 37* | 2022 |
| Many-body quantum chemistry on massively parallel computers JA Calvin, C Peng, V Rishi, A Kumar, EF Valeev Chemical Reviews 121 (3), 1203-1231, 2020 | 36 | 2020 |
| Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure C Peng, CA Lewis, X Wang, MC Clement, K Pierce, V Rishi, F Pavošević, ... The Journal of Chemical Physics 153 (4), 2020 | 34 | 2020 |
| Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms A Kumar, F Neese, EF Valeev The Journal of chemical physics 153 (9), 2020 | 31 | 2020 |
| Computing molecular excited states on a D-Wave quantum annealer A Teplukhin, BK Kendrick, SM Mniszewski, Y Zhang, A Kumar, CFA Negre, ... Scientific reports 11 (1), 18796, 2021 | 29 | 2021 |
| Incremental evaluation of coupled cluster dipole polarizabilities J Friedrich, HR McAlexander, A Kumar, TD Crawford Phys. Chem. Chem. Phys. 17, 14284-14296, 2014 | 19 | 2014 |
| Quantum simulation of molecular response properties in the NISQ Era A Kumar, A Asthana, V Abraham, TD Crawford, NJ Mayhall, Y Zhang, ... Journal of Chemical Theory and Computation 19 (24), 9136-9150, 2023 | 18* | 2023 |
| Frozen-density embedding potentials and chiroptical properties TD Crawford, A Kumar, KP Hannon, S Höfener, L Visscher Journal of Chemical Theory and Computation 11 (11), 5305-5315, 2015 | 18 | 2015 |
| Near-linear scaling explicitly correlated coupled cluster singles and doubles method based on an open-shell domain-based local pair natural orbitals A Kumar, F Neese, E Valeev ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | 1 | 2019 |
| Comment on “Canonical transcorrelated theory with projected Slater-type geminals” [J. Chem. Phys. 136, 084107 (2012)] C Masteran, A Kumar, N Teke, B Gaudel, T Yanai, EF Valeev The Journal of Chemical Physics 158 (5), 057101, 2023 | | 2023 |
| Accurate quantum chemistry calculations using NISQ era quantum computers A Kumar, A Asthana, V Abraham, T Crawford, N Mayhall, Y Zhang, ... APS March Meeting Abstracts 2023, F64. 006, 2023 | | 2023 |
Edward ValeevVirginia TechEmail verificata su vt.edu