Yang J - 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. J Chem Phys. 2024 Sep 14;161(10):104105. doi: 10.1063/5.0225428. J Chem Phys. 2024. PMID: 39248383

2

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. Among authors: yang j. J Chem Phys. 2023 Dec 21;159(23):234801. doi: 10.1063/5.0180424. J Chem Phys. 2023. PMID: 38108484

3

Multi-site reaction dynamics through multi-fragment density matrix embedding.

Li C, Yang J, Zhang X, Kin-Lic Chan G. Li C, et al. Among authors: yang j. J Chem Phys. 2023 Apr 7;158(13):134105. doi: 10.1063/5.0142961. J Chem Phys. 2023. PMID: 37031152

4

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.

Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Yang J, et al. J Chem Phys. 2022 Mar 28;156(12):124104. doi: 10.1063/5.0082386. J Chem Phys. 2022. PMID: 35364897

Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report the derivation and impleme …

Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS …

5

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.

Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y. Yang J, et al. J Chem Phys. 2021 Aug 14;155(6):064107. doi: 10.1063/5.0057542. J Chem Phys. 2021. PMID: 34391367 Free PMC article.

6

Visualization of Electron Density Changes Along Chemical Reaction Pathways.

Lander C, Satalkar V, Yang J, Pan X, Pei Z, Chatterji A, Liu C, Nicholas KM, Cichewicz RH, Yang Z, Shao Y. Lander C, et al. Among authors: yang j, yang z. Mol Phys. 2023;121(9-10):e2113566. doi: 10.1080/00268976.2022.2113566. Epub 2022 Aug 23. Mol Phys. 2023. PMID: 37638114 Free PMC article.

7

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

Pei Z , Yang J , Deng J , Mao Y , Wu Q , Yang Z , Wang B , Aikens CM , Liang W , Shao Y . Pei Z , et al. Among authors: yang j, yang z. Phys Chem Chem Phys. 2020 Dec 7;22(46):26852-26864. doi: 10.1039/d0cp04207b. Phys Chem Chem Phys. 2020. PMID: 33216085 Free PMC article.

8

Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.

Yang J , Pei Z , Deng J , Mao Y , Wu Q , Yang Z , Wang B , Aikens CM , Liang W , Shao Y . Yang J , et al. Among authors: yang z. Phys Chem Chem Phys. 2021 Apr 14;23(14):8936. doi: 10.1039/d1cp90057a. Epub 2021 Mar 29. Phys Chem Chem Phys. 2021. PMID: 33876053

9

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.

Yang J , Pei Z , Deng J , Mao Y , Wu Q , Yang Z , Wang B , Aikens CM , Liang W , Shao Y . Yang J , et al. Among authors: yang z. Phys Chem Chem Phys. 2020 Dec 7;22(46):26838-26851. doi: 10.1039/d0cp04206d. Phys Chem Chem Phys. 2020. PMID: 33170198 Free PMC article.

10

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.

Pan X, Yang J, Van R, Epifanovsky E, Ho J, Huang J, Pu J, Mei Y, Nam K, Shao Y. Pan X, et al. Among authors: yang j. J Chem Theory Comput. 2021 Sep 14;17(9):5745-5758. doi: 10.1021/acs.jctc.1c00565. Epub 2021 Sep 1. J Chem Theory Comput. 2021. PMID: 34468138 Free PMC article.

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