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Zhendong Li
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PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018
6842018
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
GKL Chan, A Keselman, N Nakatani, Z Li, SR White
The Journal of chemical physics 145 (1), 014102, 2016
1532016
On the spin separation of algebraic two-component relativistic Hamiltonians
Z Li, Y Xiao, W Liu
The Journal of chemical physics 137 (15), 154114, 2012
1032012
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
Z Li, W Liu, Y Zhang, B Suo
The Journal of chemical physics 134 (13), 134101, 2011
852011
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory
Z Li, W Liu
The Journal of chemical physics 133 (6), 064106, 2010
852010
Combining spin-adapted open-shell TD-DFT with spin–orbit coupling
Z Li, B Suo, Y Zhang, Y Xiao, W Liu
Molecular Physics 111 (24), 3741-3755, 2013
842013
Theoretical and numerical assessments of spin-flip time-dependent density functional theory
Z Li, W Liu
The Journal of chemical physics 136 (2), 024107, 2012
752012
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels
Z Li, W Liu
The Journal of chemical physics 141 (1), 014110, 2014
682014
Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation
Z Li, W Liu
The Journal of chemical physics 135 (19), 194106, 2011
682011
Linear-scaling time-dependent density functional theory based on the idea of “from fragments to molecule”
F Wu, W Liu, Y Zhang, Z Li
Journal of Chemical Theory and Computation 7 (11), 3643-3660, 2011
672011
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
Z Li, B Suo, W Liu
The Journal of chemical physics 141 (24), 244105, 2014
622014
Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer
D Fan, Y Yi, Z Li, W Liu, Q Peng, Z Shuai
The Journal of Physical Chemistry A 119 (21), 5233-5240, 2015
572015
Acetonitrile-vapor-induced color and luminescence changes in a cyclometalated heteroleptic iridium complex
Z Liu, Z Bian, J Bian, Z Li, D Nie, C Huang
Inorganic chemistry 47 (18), 8025-8030, 2008
572008
Low rank representations for quantum simulation of electronic structure
M Motta, E Ye, JR McClean, Z Li, AJ Minnich, R Babbush, GKL Chan
npj Quantum Information 7 (1), 1-7, 2021
562021
On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties
Z Li, Y Xiao, W Liu
The Journal of chemical physics 141 (5), 054111, 2014
522014
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
Z Li, J Li, NS Dattani, CJ Umrigar, GKL Chan
The Journal of chemical physics 150 (2), 024302, 2019
492019
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
Z Li, S Guo, Q Sun, GKL Chan
Nature Chemistry 11 (11), 1026-1033, 2019
482019
Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
E Ronca, Z Li, CA Jimenez-Hoyos, GKL Chan
Journal of chemical theory and computation 13 (11), 5560-5571, 2017
452017
Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.
Z Li, W Liu
Journal of chemical theory and computation 12 (6), 2517, 2016
40*2016
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions
Z Li, W Liu
Journal of chemical theory and computation 12 (1), 238-260, 2016
362016
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Artiklar 1–20