Projected coupled cluster theory Y Qiu, TM Henderson, J Zhao, GE Scuseria The Journal of Chemical Physics 147 (6), 2017 | 77 | 2017 |
Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO2X3– (X = F, Cl, Br, I): Competition between Coulomb Repulsion … J Su, PD Dau, YH Qiu, HT Liu, CF Xu, DL Huang, LS Wang, J Li Inorganic Chemistry 52 (11), 6617-6626, 2013 | 63 | 2013 |
Particle-number projected Bogoliubov-coupled-cluster theory: Application to the pairing Hamiltonian Y Qiu, TM Henderson, T Duguet, GE Scuseria Physical Review C 99 (4), 044301, 2019 | 53 | 2019 |
On the maximum bond multiplicity of carbon: unusual C≣ U quadruple bonding in molecular CUO HS Hu, YH Qiu, XG Xiong, WHE Schwarz, J Li Chemical Science 3 (9), 2786-2796, 2012 | 52 | 2012 |
Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian JM Wahlen-Strothman, TM Henderson, MR Hermes, M Degroote, Y Qiu, ... The Journal of chemical physics 146 (5), 2017 | 40 | 2017 |
Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory Y Qiu, TM Henderson, GE Scuseria The Journal of Chemical Physics 146 (18), 2017 | 33 | 2017 |
Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations Y Qiu, TM Henderson, GE Scuseria The Journal of Chemical Physics 145 (11), 2016 | 33 | 2016 |
On the gold–ligand covalency in linear [AuX 2]− complexes XG Xiong, YL Wang, CQ Xu, YH Qiu, LS Wang, J Li Dalton Transactions 44 (12), 5535-5546, 2015 | 31 | 2015 |
Theoretical Studies of Structure and Dynamics of Molten Salts: The LiF–ThF4 System JB Liu, X Chen, YH Qiu, CF Xu, WHE Schwarz, J Li The Journal of Physical Chemistry B 118 (48), 13954-13962, 2014 | 29 | 2014 |
Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection Y Qiu, TM Henderson, J Zhao, GE Scuseria The Journal of Chemical Physics 149 (16), 2018 | 26 | 2018 |
Discontinuous Galerkin discretization for quantum simulation of chemistry JR McClean, FM Faulstich, Q Zhu, B O’Gorman, Y Qiu, SR White, ... New Journal of Physics 22 (9), 093015, 2020 | 25 | 2020 |
Bypassing the energy functional in density functional theory: direct calculation of electronic energies from conditional probability densities RJ McCarty, D Perchak, R Pederson, R Evans, Y Qiu, SR White, K Burke Physical Review Letters 125 (26), 266401, 2020 | 12 | 2020 |
Hybrid gausslet/Gaussian basis sets Y Qiu, SR White The Journal of Chemical Physics 155 (18), 2021 | 11 | 2021 |
Quadruple bonding of carbon in terminal carbides YH Qiu, HS Hu, G Chen, J Li Science China Chemistry 57, 426-434, 2014 | 11 | 2014 |
Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree–Fock JA Gomez, M Degroote, J Zhao, Y Qiu, GE Scuseria Physical Chemistry Chemical Physics 19 (33), 22385-22394, 2017 | 5 | 2017 |
Conditional probability density functional theory RJ McCarty, D Perchak, R Pederson, R Evans, Y Qiu, S White, K Burke APS March Meeting Abstracts 2021, X21. 005, 2021 | | 2021 |