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Zhendong Li - Publications

Affiliations: 
Beijing Normal University, Beijing, Beijing Shi, China 
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29 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Li Z. Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm. The Journal of Chemical Physics. 158: 044119. PMID 36725514 DOI: 10.1063/5.0127621  0.366
2020 Wang Z, Li Z, Zhang Y, Liu W. Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory. The Journal of Chemical Physics. 153: 164109. PMID 33138406 DOI: 10.1063/5.0025428  0.644
2020 Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Li Z, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074  0.666
2020 Zhang Y, Suo B, Wang Z, Zhang N, Li Z, Lei Y, Zou W, Gao J, Peng D, Pu Z, Xiao Y, Sun Q, Wang F, Ma Y, Wang X, et al. BDF: A relativistic electronic structure program package. The Journal of Chemical Physics. 152: 064113. PMID 32061235 DOI: 10.1063/1.5143173  0.642
2019 Li Z, Guo S, Sun Q, Chan GK. Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations. Nature Chemistry. PMID 31570817 DOI: 10.1038/s41557-019-0337-3  0.576
2019 Li Z, Li J, Dattani NS, Umrigar CJ, Chan GK. The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations. The Journal of Chemical Physics. 150: 024302. PMID 30646701 DOI: 10.1063/1.5063376  0.557
2018 Guo S, Li Z, Chan GK. A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces. Journal of Chemical Theory and Computation. PMID 29927592 DOI: 10.1021/acs.jctc.8b00273  0.564
2018 Guo S, Li Z, Chan GK. Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces. The Journal of Chemical Physics. 148: 221104. PMID 29907045 DOI: 10.1063/1.5031140  0.53
2017 Ronca E, Li Z, Jimenez-Hoyos CA, Chan GK. Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians. Journal of Chemical Theory and Computation. PMID 28953377 DOI: 10.1021/Acs.Jctc.7B00682  0.724
2017 Suo B, Shen K, Li Z, Liu W. On the Performance of TD-DFT for Excited States of Open-shell Transition Metal Compounds. The Journal of Physical Chemistry. A. PMID 28475336 DOI: 10.1021/acs.jpca.7b00752  0.638
2017 Li Z, Chan GK. Spin-projected matrix product states (SP-MPS): a versatile tool for strongly correlated systems. Journal of Chemical Theory and Computation. PMID 28467847 DOI: 10.1021/acs.jctc.7b00270  0.619
2017 Cao Z, Li Z, Wang F, Liu W. Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements. Physical Chemistry Chemical Physics : Pccp. PMID 28097277 DOI: 10.1039/c6cp07588f  0.602
2016 Chan GK, Keselman A, Nakatani N, Li Z, White SR. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms. The Journal of Chemical Physics. 145: 014102. PMID 27394094 DOI: 10.1063/1.4955108  0.514
2016 Li Z, Liu W. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions. Journal of Chemical Theory and Computation. PMID 27159167 DOI: 10.1021/acs.jctc.5b01219  0.659
2016 Li Z, Chan GK. Hilbert space renormalization for the many-electron problem. The Journal of Chemical Physics. 144: 084103. PMID 26931677 DOI: 10.1063/1.4942174  0.571
2015 Li Z, Liu W. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions. Journal of Chemical Theory and Computation. PMID 26672389 DOI: 10.1021/acs.jctc.5b01158  0.637
2015 Fan D, Yi Y, Li Z, Liu W, Peng Q, Shuai Z. Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer. The Journal of Physical Chemistry. A. 119: 5233-40. PMID 25402947 DOI: 10.1021/Jp5099409  0.537
2014 Li Z, Suo B, Liu W. First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels. The Journal of Chemical Physics. 141: 244105. PMID 25554131 DOI: 10.1063/1.4903986  0.639
2014 Li Z, Xiao Y, Liu W. On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties. The Journal of Chemical Physics. 141: 054111. PMID 25106574 DOI: 10.1063/1.4891567  0.59
2014 Li Z, Li H, Suo B, Liu W. Localization of molecular orbitals: from fragments to molecule. Accounts of Chemical Research. 47: 2758-67. PMID 25019464 DOI: 10.1021/ar500082t  0.585
2014 Li Z, Liu W. First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels. The Journal of Chemical Physics. 141: 014110. PMID 25005280 DOI: 10.1063/1.4885817  0.612
2014 Tamukong PK, Hoffmann MR, Li Z, Liu W. Relativistic GVVPT2 multireference perturbation theory description of the electronic states of Y2 and Tc2. The Journal of Physical Chemistry. A. 118: 1489-501. PMID 24479810 DOI: 10.1021/jp409426n  0.556
2012 Li Z, Xiao Y, Liu W. On the spin separation of algebraic two-component relativistic Hamiltonians. The Journal of Chemical Physics. 137: 154114. PMID 23083155 DOI: 10.1063/1.4758987  0.584
2012 Li Z, Shao S, Liu W. Relativistic explicit correlation: coalescence conditions and practical suggestions. The Journal of Chemical Physics. 136: 144117. PMID 22502511 DOI: 10.1063/1.3702631  0.522
2012 Li Z, Liu W. Theoretical and numerical assessments of spin-flip time-dependent density functional theory. The Journal of Chemical Physics. 136: 024107. PMID 22260564 DOI: 10.1063/1.3676736  0.642
2011 Wu F, Liu W, Zhang Y, Li Z. Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of "From Fragments to Molecule". Journal of Chemical Theory and Computation. 7: 3643-60. PMID 26598260 DOI: 10.1021/ct200225v  0.596
2011 Li Z, Liu W. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation. The Journal of Chemical Physics. 135: 194106. PMID 22112065 DOI: 10.1063/1.3660688  0.644
2011 Li Z, Liu W, Zhang Y, Suo B. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application. The Journal of Chemical Physics. 134: 134101. PMID 21476737 DOI: 10.1063/1.3573374  0.644
2010 Li Z, Liu W. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory. The Journal of Chemical Physics. 133: 064106. PMID 20707560 DOI: 10.1063/1.3463799  0.644
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