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Jie Liu
Jie Liu
在 ustc.edu.cn 的电子邮件经过验证
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
31282015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
7322021
Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
J Liu, WZ Liang
The Journal of chemical physics 135 (18), 2011
1232011
Beyond time-dependent density functional theory using only single excitations: Methods for computational studies of excited states in complex systems
JM Herbert, X Zhang, AF Morrison, J Liu
Accounts of chemical research 49 (5), 931-941, 2016
1012016
Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation
J Liu, WZ Liang
The Journal of chemical physics 135 (1), 2011
922011
Time-dependent approach to resonance Raman spectra including Duschinsky rotation and Herzberg–Teller effects: Formalism and its realistic applications
H Ma, J Liu, WZ Liang
Journal of Chemical Theory and Computation 8 (11), 4474-4482, 2012
622012
Pair–pair approximation to the generalized many-body expansion: an alternative to the four-body expansion for ab initio prediction of protein energetics via molecular fragmentation
J Liu, JM Herbert
Journal of Chemical Theory and Computation 12 (2), 572-584, 2016
592016
Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model
J Liu, WZ Liang
The Journal of Chemical Physics 138 (2), 2013
512013
Simulating periodic systems on a quantum computer using molecular orbitals
J Liu, L Wan, Z Li, J Yang
Journal of Chemical Theory and Computation 16 (11), 6904-6914, 2020
452020
An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices
J Liu, Z Li, J Yang
The Journal of chemical physics 154 (24), 2021
402021
An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers
J Liu, JM Herbert
The Journal of Chemical Physics 143 (3), 2015
342015
Accelerating excitation energy computation in molecules and solids within linear-response time-dependent density functional theory via interpolative separable density fitting …
W Hu, J Liu, Y Li, Z Ding, C Yang, J Yang
Journal of Chemical Theory and Computation 16 (2), 964-973, 2020
332020
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics
J Liu, W Thiel
The Journal of Chemical Physics 148 (15), 2018
302018
Large-scale simulation of quantum computational chemistry on a new sunway supercomputer
H Shang, L Shen, Y Fan, Z Xu, C Guo, J Liu, W Zhou, H Ma, R Lin, Y Yang, ...
SC22: International Conference for High Performance Computing, Networking …, 2022
292022
Equation-of-motion theory to calculate accurate band structures with a quantum computer
Y Fan, J Liu, Z Li, J Yang
The Journal of Physical Chemistry Letters 12 (36), 8833-8840, 2021
292021
Interpolative separable density fitting decomposition for accelerating Hartree–Fock exchange calculations within numerical atomic orbitals
X Qin, J Liu, W Hu, J Yang
The Journal of Physical Chemistry A 124 (27), 5664-5674, 2020
282020
Variational formulation of the generalized many-body expansion with self-consistent charge embedding: Simple and correct analytic energy gradient for fragment-based ab initio …
J Liu, B Rana, KY Liu, JM Herbert
The journal of physical chemistry letters 10 (14), 3877-3886, 2019
252019
Local excitation approximations to time-dependent density functional theory for excitation energies in solution
J Liu, JM Herbert
Journal of Chemical Theory and Computation 12 (1), 157-166, 2016
232016
Accuracy of finite‐difference harmonic frequencies in density functional theory
KY Liu, J Liu, JM Herbert
Journal of Computational Chemistry 38 (19), 1678-1684, 2017
202017
Analytical derivative techniques for TDDFT excited-state properties: Theory and application
DP Chen, J Liu, HL Ma, Q Zeng, WZ Liang
Science China Chemistry 57, 48-57, 2014
182014
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