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  1. Article ; Online: Post-Density Matrix Renormalization Group Methods for Describing Dynamic Electron Correlation with Large Active Spaces.

    Cheng, Yifan / Xie, Zhaoxuan / Ma, Haibo

    The journal of physical chemistry letters

    2022  Volume 13, Issue 3, Page(s) 904–915

    Abstract: ... ...

    Abstract The
    Language English
    Publishing date 2022-01-20
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.1c04078
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  2. Article ; Online: Stochastic Adaptive Single-Site Time-Dependent Variational Principle

    Yihe Xu / Zhaoxuan Xie / Xiaoyu Xie / Ulrich Schollwöck / Haibo Ma

    JACS Au, Vol 2, Iss 2, Pp 335-

    2022  Volume 340

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Low-Scaling Excited State Calculation Using the Block Interaction Product State.

    Wang, Ke / Xie, Zhaoxuan / Luo, Zhen / Ma, Haibo

    The journal of physical chemistry letters

    2022  Volume 13, Issue 2, Page(s) 462–470

    Abstract: We develop an automatic and efficient scheme for the accurate construction of the bases for excitonic models, which can enable "black-box" excited state structure calculations for large molecular systems. These new and optimized bases, which are named ... ...

    Abstract We develop an automatic and efficient scheme for the accurate construction of the bases for excitonic models, which can enable "black-box" excited state structure calculations for large molecular systems. These new and optimized bases, which are named the block interaction product state (BIPS), can be expressed as the direct products of the local states for each chromophore. Each chromophore's local states are selected by diagonalization of its reduced density matrix, which is obtained by quantum chemical calculation of the small subsystem composed of the chromophore and its nearest neighbors. We implemented the BIPS framework with fragment-based calculations considering two- and three-body interactions. Test calculations for eight different molecular aggregates demonstrate that this framework provides an accurate description of not only the excitation energies but also the first-order wave function properties (dipole moment and transition dipole moment) of the low-lying excited states at a low-scaling computational cost.
    Language English
    Publishing date 2022-01-11
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.1c03445
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  4. Article ; Online: Mixed-Precision Implementation of the Density Matrix Renormalization Group.

    Tian, Yingqi / Xie, Zhaoxuan / Luo, Zhen / Ma, Haibo

    Journal of chemical theory and computation

    2022  

    Abstract: The mixed-precision optimization is an effective emerging technique for quantum chemistry methods to obtain better computational performance and maintain the chemical accuracy. Here, we developed a two-level mixed-precision implementation for the density ...

    Abstract The mixed-precision optimization is an effective emerging technique for quantum chemistry methods to obtain better computational performance and maintain the chemical accuracy. Here, we developed a two-level mixed-precision implementation for the density matrix renormalization group (DMRG) method. This implementation is based on the idea that the DMRG process is an iterative process. Therefore, the first several iteration steps can be executed in single precision. A feasible single-precision DMRG may generate moderate accuracy, and when a few double-precision cleanup sweeps are added, the double-precision accuracy will be recovered. In the double-precision sweeps, we developed a mixed-precision diagonalization method that can run the most time-consuming step in single precision and maintain the double-precision accuracy. By combining these two mixed-precision schemes, we implemented our mixed-precision DMRG method. The benchmark result shows that our mixed-precision implementation achieved a good performance. A speed-up of up to 2.31 is achieved, and the accuracy is preserved within 0.01 kcal/mol.
    Language English
    Publishing date 2022-11-02
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.2c00632
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  5. Article ; Online: Keeping alert to the hypervirulent K1, K2, K3, K5, K54 and K57 strains of Klebsiella pneumoniae within dairy production process.

    Ma, Qianhui / Zhu, Zhaoxuan / Liu, Yue / Wang, Jia / Pan, Zihao / Yao, Huochun / Ma, Jiale

    Microbes and infection

    2023  Volume 25, Issue 5, Page(s) 105106

    Abstract: Klebsiella pneumoniae (Kp) is now recognized as an urgent threat to public health since the emergence of multidrug-resistant and hypervirulent isolates. We identified a hypervirulent K2 isolate from the milk samples possibly associated with an infection ... ...

    Abstract Klebsiella pneumoniae (Kp) is now recognized as an urgent threat to public health since the emergence of multidrug-resistant and hypervirulent isolates. We identified a hypervirulent K2 isolate from the milk samples possibly associated with an infection incident in children, which raised the alarm to the zoonotic potential of bovine mastitis Kp as a foodborne pathogen. Subsequently, numerous K1, K2, K3, K5, K54 and K57 strains were identified from mastitis milk samples, and showed high pathogenicity in infected mouse. Further analysis based on complete genomes found that these isolates showed closely evolutionary relationships with the human hypervirulent strains in diverse phylogenetic lineages, suggesting their potential risk to public health.
    MeSH term(s) Female ; Cattle ; Child ; Humans ; Animals ; Mice ; Klebsiella pneumoniae/genetics ; Phylogeny ; Klebsiella Infections/epidemiology ; Klebsiella Infections/veterinary ; Virulence ; Virulence Factors ; Anti-Bacterial Agents
    Chemical Substances Virulence Factors ; Anti-Bacterial Agents
    Language English
    Publishing date 2023-01-28
    Publishing country France
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1465093-9
    ISSN 1769-714X ; 1286-4579
    ISSN (online) 1769-714X
    ISSN 1286-4579
    DOI 10.1016/j.micinf.2023.105106
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    In stock of ZB MED Cologne/Königswinter

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  6. Article ; Online: Stochastic Adaptive Single-Site Time-Dependent Variational Principle.

    Xu, Yihe / Xie, Zhaoxuan / Xie, Xiaoyu / Schollwöck, Ulrich / Ma, Haibo

    JACS Au

    2022  Volume 2, Issue 2, Page(s) 335–340

    Abstract: In recent years, the time-dependent variational principle (TDVP) method based on the matrix product state (MPS) wave function formulation has shown its great power in performing large-scale quantum dynamics simulations for realistic chemical systems with ...

    Abstract In recent years, the time-dependent variational principle (TDVP) method based on the matrix product state (MPS) wave function formulation has shown its great power in performing large-scale quantum dynamics simulations for realistic chemical systems with strong electron-vibration interactions. In this work, we propose a stochastic adaptive single-site TDVP (SA-1TDVP) scheme to evolve the bond-dimension adaptively, which can integrate the traditional advantages of both the high efficiency of the single-site TDVP (1TDVP) variant and the high accuracy of the two-site TDVP (2TDVP) variant. Based on the assumption that the level statistics of entanglement Hamiltonians, which originate from the reduced density matrices of the MPS method, follows a Poisson or Wigner distribution, as generically predicted by random-matrix theory, additional random singular values are generated to expand the bond-dimension automatically. Tests on simulating the vibrationally resolved quantum dynamics and absorption spectra in the pyrazine molecule and perylene bisimide (PBI) J-aggregate trimer as well as a spin-1/2 Heisenberg chain show that it can be automatic and as accurate as 2TDVP but reduce the computational time remarkably.
    Language English
    Publishing date 2022-01-18
    Publishing country United States
    Document type Journal Article
    ISSN 2691-3704
    ISSN (online) 2691-3704
    DOI 10.1021/jacsau.1c00474
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  7. Article ; Online: Origin of Deformation Twinning in bcc Tungsten and Molybdenum.

    Xiao, Jianwei / Li, Songwei / Ma, Xiaoxiao / Gao, Junjie / Deng, Chuang / Wu, Zhaoxuan / Zhu, Yuntian

    Physical review letters

    2023  Volume 131, Issue 13, Page(s) 136101

    Abstract: Twinning is profuse in bcc transition metals (TMs) except bulk W and Mo. However, W and Mo nanocrystals surprisingly exhibit twinning during room temperature compression, which is completely unexpected as established nucleation mechanisms are not viable ... ...

    Abstract Twinning is profuse in bcc transition metals (TMs) except bulk W and Mo. However, W and Mo nanocrystals surprisingly exhibit twinning during room temperature compression, which is completely unexpected as established nucleation mechanisms are not viable in them. Here, we reveal the physical origin of deformation twinning in W and Mo. We employ density functional theory (DFT) and a reduced-constraint slip method to compute the stress-dependent generalized stacking fault enthalpy (GSFH), the thermodynamic quantity to be minimized under constant loading. The simple slipped structures and GSFH lines show that compressive stresses stabilize a two-layer twin embryo, which can grow rapidly via twinning disconnections with negligible energy barriers. Direct atomistic simulations unveil the explicit twinning path in agreement with the DFT GSFH lines. Twinning is thus the preferred deformation mechanism in W and Mo when shear stresses are coupled with high compressive stresses. Furthermore, twinnability can be related to the elastic constants of a stacking fault phase (SFP). The hcp phase may serve as a candidate SFP for the {112}⟨1[over ¯]1[over ¯]1⟩ twinning system in bcc TMs and alloys, which is coincident with the {111}⟨112[over ¯]⟩ twinning in fcc structures.
    Language English
    Publishing date 2023-09-25
    Publishing country United States
    Document type Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.131.136101
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    In stock of ZB MED Bonn / Germany

    Z 4' 58/153: Show issues

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  8. Article ; Online: Kylin 1.0: An ab-initio density matrix renormalization group quantum chemistry program.

    Xie, Zhaoxuan / Song, Yinxuan / Peng, Fangwen / Li, Jianhao / Cheng, Yifan / Zhang, Lingzhi / Ma, Yingjin / Tian, Yingqi / Luo, Zhen / Ma, Haibo

    Journal of computational chemistry

    2023  Volume 44, Issue 13, Page(s) 1316–1328

    Abstract: The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond-dissociating molecules, polyradicals, to large conjugated molecules and ... ...

    Abstract The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond-dissociating molecules, polyradicals, to large conjugated molecules and transition metal complexes. For this purpose, in this paper, a new ab-initio quantum chemistry program Kylin 1.0 for electron correlation calculations at various quantum many-body levels, including configuration interaction (CI), perturbation theory (PT), and density matrix renormalization group (DMRG), is presented. Furthermore, fundamental quantum chemistry methods such as Hartree-Fock self-consistent field (HF-SCF) and the complete active space SCF (CASSCF) are also implemented. The Kylin 1.0 program possesses the following features: (1) a matrix product operator (MPO) formulation-based efficient DMRG implementation for describing static electron correlation within a large active space composed of more than 100 orbitals, supporting both
    Language English
    Publishing date 2023-02-21
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.27085
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  9. Article: Dermal Microvascular Units in Domestic Pigs (

    Meng, Xiangfei / Zhu, Zhaoxuan / Ahmed, Nisar / Ma, Qianhui / Wang, Qi / Deng, Bihua / Chen, Qiusheng / Lu, Yu / Yang, Ping

    Frontiers in veterinary science

    2022  Volume 9, Page(s) 891286

    Abstract: The dermal microvascular unit (DMU) is a perivascular functional unit in the dermis. It is composed of microvascular and capillary lymphatics surrounded by immune cells. In this study, jet needle-free injection system was used to injected biocompatible ... ...

    Abstract The dermal microvascular unit (DMU) is a perivascular functional unit in the dermis. It is composed of microvascular and capillary lymphatics surrounded by immune cells. In this study, jet needle-free injection system was used to injected biocompatible carbon nanoparticles into the cervical skin of domestic pigs (
    Language English
    Publishing date 2022-04-25
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2834243-4
    ISSN 2297-1769
    ISSN 2297-1769
    DOI 10.3389/fvets.2022.891286
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  10. Article: Alterations of White Matter Network Properties in Patients With Functional Constipation.

    Peihong, Ma / Tao, Yin / Zhaoxuan, He / Sha, Yang / Li, Chen / Kunnan, Xie / Jingwen, Chen / Likai, Hou / Yuke, Teng / Yuyi, Guo / Fumin, Wang / Zilei, Tian / Ruirui, Sun / Fang, Zeng

    Frontiers in neurology

    2021  Volume 12, Page(s) 627130

    Abstract: Background: ...

    Abstract Background:
    Language English
    Publishing date 2021-03-24
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2564214-5
    ISSN 1664-2295
    ISSN 1664-2295
    DOI 10.3389/fneur.2021.627130
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