Kottmann JS - Search Results

1

SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm.

Sangiogo Gil E, Oppel M, Kottmann JS, González L. Sangiogo Gil E, et al. Among authors: kottmann js. Chem Sci. 2024 Nov 28;16(2):596-609. doi: 10.1039/d4sc04987j. eCollection 2025 Jan 2. Chem Sci. 2024. PMID: 39703417 Free PMC article.

2

A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers.

Kottmann JS, Anand A, Aspuru-Guzik A. Kottmann JS, et al. Chem Sci. 2021 Jan 27;12(10):3497-3508. doi: 10.1039/d0sc06627c. Chem Sci. 2021. PMID: 34163623 Free PMC article.

3

Partitioning Quantum Chemistry Simulations with Clifford Circuits.

Schleich P, Boen J, Cincio L, Anand A, Kottmann JS, Tretiak S, Dub PA, Aspuru-Guzik A. Schleich P, et al. Among authors: kottmann js. J Chem Theory Comput. 2023 Aug 8;19(15):4952-4964. doi: 10.1021/acs.jctc.3c00335. Epub 2023 Jul 25. J Chem Theory Comput. 2023. PMID: 37490516

4

Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design.

Kottmann JS, Scala F. Kottmann JS, et al. J Chem Theory Comput. 2024 May 14;20(9):3514-3523. doi: 10.1021/acs.jctc.3c00565. Epub 2024 Apr 16. J Chem Theory Comput. 2024. PMID: 38626727

5

A quantum computing view on unitary coupled cluster theory.

Anand A, Schleich P, Alperin-Lea S, Jensen PWK, Sim S, Díaz-Tinoco M, Kottmann JS, Degroote M, Izmaylov AF, Aspuru-Guzik A. Anand A, et al. Among authors: kottmann js. Chem Soc Rev. 2022 Mar 7;51(5):1659-1684. doi: 10.1039/d1cs00932j. Chem Soc Rev. 2022. PMID: 35166276 Review.

6

Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy.

Kottmann JS, Bischoff FA, Valeev EF. Kottmann JS, et al. J Chem Phys. 2020 Feb 21;152(7):074105. doi: 10.1063/1.5141880. J Chem Phys. 2020. PMID: 32087647

7

Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2]_R12-correction.

Schleich P, Kottmann JS, Aspuru-Guzik A. Schleich P, et al. Among authors: kottmann js. Phys Chem Chem Phys. 2022 Jun 8;24(22):13550-13564. doi: 10.1039/d2cp00247g. Phys Chem Chem Phys. 2022. PMID: 35638435

8

Range-separated density functional theory using multiresolution analysis and quantum computing.

Poirier N, Kottmann JS, Aspuru-Guzik A, Mongeau L, Najafi-Yazdi A. Poirier N, et al. Among authors: kottmann js. J Comput Chem. 2024 Sep 5;45(23):1987-2000. doi: 10.1002/jcc.27384. Epub 2024 May 6. J Comput Chem. 2024. PMID: 38709143

9

Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution Analysis.

Kottmann JS, Bischoff FA. Kottmann JS, et al. J Chem Theory Comput. 2017 Dec 12;13(12):5945-5955. doi: 10.1021/acs.jctc.7b00694. Epub 2017 Nov 7. J Chem Theory Comput. 2017. PMID: 28902997

10

Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation.

Kottmann JS, Höfener S, Bischoff FA. Kottmann JS, et al. Phys Chem Chem Phys. 2015 Dec 21;17(47):31453-62. doi: 10.1039/c5cp00345h. Phys Chem Chem Phys. 2015. PMID: 25913482

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