Zhai H - Search Results

1

Benchmarking the exponential ansatz for the Holstein model.

Yang J, Cui ZH, Mahajan A, Zhai H, Reichman DR, Chan GK. Yang J, et al. Among authors: zhai h. J Chem Phys. 2024 Sep 14;161(10):104105. doi: 10.1063/5.0225428. J Chem Phys. 2024. PMID: 39248383

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

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

5

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

6

Matrix Product States with Large Sites.

Larsson HR, Zhai H, Gunst K, Chan GK. Larsson HR, et al. Among authors: zhai h. J Chem Theory Comput. 2022 Feb 8;18(2):749-762. doi: 10.1021/acs.jctc.1c00957. Epub 2022 Jan 21. J Chem Theory Comput. 2022. PMID: 35060382

7

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.

8

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry.

Lee S, Lee J, Zhai H, Tong Y, Dalzell AM, Kumar A, Helms P, Gray J, Cui ZH, Liu W, Kastoryano M, Babbush R, Preskill J, Reichman DR, Campbell ET, Valeev EF, Lin L, Chan GK. Lee S, et al. Among authors: zhai h. Nat Commun. 2023 Apr 7;14(1):1952. doi: 10.1038/s41467-023-37587-6. Nat Commun. 2023. PMID: 37029105 Free PMC article.

9

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

10

An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes.

Lee S, Zhai H, Chan GK. Lee S, et al. Among authors: zhai h. J Chem Theory Comput. 2023 Nov 14;19(21):7753-7763. doi: 10.1021/acs.jctc.3c00663. Epub 2023 Oct 18. J Chem Theory Comput. 2023. PMID: 37853682 Free PMC article.

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