Zhai H - Search Results

1

Conservation laws in coupled cluster dynamics at finite temperature.

Peng R, White AF, Zhai H, Kin-Lic Chan G. Peng R, et al. Among authors: zhai h. J Chem Phys. 2021 Jul 28;155(4):044103. doi: 10.1063/5.0059257. J Chem Phys. 2021. PMID: 34340387

2

Low communication high performance ab initio density matrix renormalization group algorithms.

Zhai H, Chan GK. Zhai H, et al. J Chem Phys. 2021 Jun 14;154(22):224116. doi: 10.1063/5.0050902. J Chem Phys. 2021. PMID: 34241198

3

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio density matrix renormalization group.

Zhai H, Chan GK. Zhai H, et al. J Chem Phys. 2022 Oct 28;157(16):164108. doi: 10.1063/5.0107805. J Chem Phys. 2022. PMID: 36319413

4

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methods.

Vysotskiy VP, Torbjörnsson M, Jiang H, Larsson ED, Cao L, Ryde U, Zhai H, Lee S, Chan GK. Vysotskiy VP, et al. Among authors: zhai h. J Chem Phys. 2023 Jul 28;159(4):044106. doi: 10.1063/5.0152611. J Chem Phys. 2023. PMID: 37486046

5

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond.

Zhai H, Larsson HR, Lee S, Cui ZH, Zhu T, Sun C, Peng L, Peng R, Liao K, Tölle J, Yang J, Li S, Chan GK. Zhai H, et al. J Chem Phys. 2023 Dec 21;159(23):234801. doi: 10.1063/5.0180424. J Chem Phys. 2023. PMID: 38108484

6

Fast Emulation of Fermionic Circuits with Matrix Product States.

Provazza J, Gunst K, Zhai H, Chan GK, Shiozaki T, Rubin NC, White AF. Provazza J, et al. Among authors: zhai h. J Chem Theory Comput. 2024 May 14;20(9):3719-3728. doi: 10.1021/acs.jctc.4c00200. Epub 2024 Apr 25. J Chem Theory Comput. 2024. PMID: 38661337

7

Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources.

Lee S, Zhai H, Sharma S, Umrigar CJ, Chan GK. Lee S, et al. Among authors: zhai h. J Chem Theory Comput. 2021 Jun 8;17(6):3414-3425. doi: 10.1021/acs.jctc.1c00205. Epub 2021 May 21. J Chem Theory Comput. 2021. PMID: 34018739

8

The Chromium Dimer: Closing a Chapter of Quantum Chemistry.

Larsson HR, Zhai H, Umrigar CJ, Chan GK. Larsson HR, et al. Among authors: zhai h. J Am Chem Soc. 2022 Sep 7;144(35):15932-15937. doi: 10.1021/jacs.2c06357. Epub 2022 Aug 24. J Am Chem Soc. 2022. PMID: 36001866 Free PMC article.

9

Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules.

Liao K, Zhai H, Christlmaier EMC, Schraivogel T, Ríos PL, Kats D, Alavi A. Liao K, et al. Among authors: zhai h. J Chem Theory Comput. 2023 Mar 28;19(6):1734-1743. doi: 10.1021/acs.jctc.2c01207. Epub 2023 Mar 13. J Chem Theory Comput. 2023. PMID: 36912635

10

Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions.

Mishmash RV, Gujarati TP, Motta M, Zhai H, Chan GK, Mezzacapo A. Mishmash RV, et al. Among authors: zhai h. J Chem Theory Comput. 2023 Jun 13;19(11):3194-3208. doi: 10.1021/acs.jctc.3c00228. Epub 2023 May 25. J Chem Theory Comput. 2023. PMID: 37227024

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