Qiming Sun

发表

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics.

A. Farahvash, Chee-Kong Lee, Qiming Sun, 2020, The Journal of chemical physics.

Tuning mesomorphic properties and handedness of chiral calamitic liquid crystals by minimal modification of the effective core.

Wenjian Liu, Jiaxi Cui, Qiming Sun, 2011, Chirality.

Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation.

Edward F. Valeev, Torin F. Stetina, Qiming Sun, 2021, Journal of chemical theory and computation.

BDF: A relativistic electronic structure program package.

Ning Zhang, Wenjian Liu, Yunlong Xiao, 2020, The Journal of chemical physics.

Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations

Wenjian Liu, W. Kutzelnigg, Qiming Sun, 2011 .

Deep Learning for Optoelectronic Properties of Organic Semiconductors

Qiming Sun, Shengyu Zhang, Chang-Yu Hsieh, 2019, 1910.13551.

Exact two-component relativistic theory for nuclear magnetic resonance parameters.

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2009, The Journal of chemical physics.

Exact exchange matrix of periodic Hartree-Fock theory for all-electron simulations.

Qiming Sun, 2020 .

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

G. Chan, Qiming Sun, Zhendong Li, 2018, Nature Chemistry.

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids.

Qiming Sun, Garnet Kin-Lic Chan, Timothy C. Berkelbach, 2017, Journal of chemical theory and computation.

A general second order complete active space self-consistent-field solver for large-scale systems

Qiming Sun, Jun Yang, Garnet Kin-Lic Chan, 2016, 1610.08394.

Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

David M. Ceperley, Qiming Sun, Emanuel Gull, 2017, 1705.01608.

N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).

Qiming Sun, Garnet Kin-Lic Chan, Mark A Watson, 2015, Journal of chemical theory and computation.

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

Qiming Sun, Garnet Kin-Lic Chan, Elvira R. Sayfutyarova, 2017, Journal of chemical theory and computation.

Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers.

Chang-Yu Hsieh, Chee-Kong Lee, Qiming Sun, 2020, The Journal of chemical physics.

A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.

Qiming Sun, Sebastian Wouters, G. Chan, 2016, Journal of chemical theory and computation.

Excited states of OsO4: A comprehensive time‐dependent relativistic density functional theory study

Yong Zhang, Wenjian Liu, Wenhua Xu, 2010, J. Comput. Chem..

PySCF: the Python‐based simulations of chemistry framework

Sandeep Sharma, Zhendong Li, Garnet Kin-Lic Chan, 2018 .

Fully relativistic theories and methods for NMR parameters

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2012, Theoretical Chemistry Accounts.

Deep Learning for Optoelectronic Properties of Organic Semiconductors

Shengyu Zhang, Chang-Yu Hsieh, Chee-Kong Lee, 2019, The Journal of Physical Chemistry C.

Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory

G. Chan, A. Minnich, M. Motta, 2019, Physical Review B.

Quantum Embedding Theories.

Qiming Sun, Garnet Kin-Lic Chan, G. Chan, 2016, Accounts of chemical research.

Recent developments in the PySCF program package.

Timothy C. Berkelbach, George H. Booth, N. S. Blunt, 2020, The Journal of chemical physics.

Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory

G. Chan, Qiming Sun, Zhi-Hao Cui, 2020, Physical Review Research.

Gaussian and plane-wave mixed density fitting for periodic systems.

Qiming Sun, Garnet Kin-Lic Chan, Timothy C. Berkelbach, 2017, The Journal of chemical physics.

Ground-state phase diagram of the three-band Hubbard model in various parametrizations from density matrix embedding theory

G. Chan, Qiming Sun, Zhi-Hao Cui, 2020, 2001.04951.

Stochastic Multiconfigurational Self-Consistent Field Theory.

Qiming Sun, Ali Alavi, George H. Booth, 2015, Journal of chemical theory and computation.

PySCF: the Python‐based simulations of chemistry framework

Sandeep Sharma, Garnet Kin-Lic Chan, Zhendong Li, 2017, 1701.08223.

Unitary-coupled restricted Boltzmann machine ansatz for quantum simulations

Shengyu Zhang, Qiming Sun, Chang-yu Hsieh, 2019, npj Quantum Information.

Libcint: An efficient general integral library for Gaussian basis functions

Qiming Sun, Qiming Sun, 2014, J. Comput. Chem..

Noncollinear and Spin-Flip TDDFT in Multicollinear Approach.

Y. Gao, Qiming Sun, Zhichen Pu, 2023, Journal of chemical theory and computation.

Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer

Yuan Yao, Sandeep Sharma, C. Umrigar, 2019, Physical Review Research.

Co-iterative augmented Hessian method for orbital optimization

Qiming Sun, Qiming Sun, 2016, 1610.08423.

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

Qiming Sun, Garnet Kin-Lic Chan, G. Chan, 2014, Journal of chemical theory and computation.

Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree-Fock theory.

Qiming Sun, 2020, The Journal of chemical physics.

Various integral estimations and screening schemes for extended systems in PySCF

Qiming Sun, 2023, 2302.11307.

Exact two-component relativistic theory for NMR parameters: general formulation and pilot application.

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2012, The Journal of chemical physics.

Scalar Breit interaction for molecular calculations.

Jordan N. Ehrman, K. Dyall, Qiming Sun, 2023, The Journal of chemical physics.

Long-Range Density Fitting

Qiming Sun, 2023, 2306.12764.

Efficient evaluation of the Breit operator in the Pauli spinor basis.

Jordan N. Ehrman, Qiming Sun, Xiaosong Li, 2022, Journal of Chemical Physics.

Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory.

Hong Jiang, Qiming Sun, Yuhang Ai, 2022, The journal of physical chemistry letters.

Efficient Hartree-Fock exchange algorithm with Coulomb range separation and long-range density fitting.

Qiming Sun, 2023, The Journal of chemical physics.

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

G. Chan, Qiming Sun, Zhendong Li, 2018, Nature Chemistry.

Stochastic Multiconfigurational Self-Consistent Field Theory.

George H. Booth, A. Alavi, Qiming Sun, 2015, Journal of chemical theory and computation.

The Python-based Simulations of Chemistry Framework (PySCF)

Timothy C. Berkelbach, George H. Booth, N. S. Blunt, 2018 .