Yang Quantum Chemistry Laboratory @ HKU.Chem

Research Papers
20. Q.M. Sun, J. Yang, G. K.-L. Chan, A general second order complete active space self-consistent-field solver for large-scale systems, Chem. Phys. Lett. 2017, 683, 291-299.

19. R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K.-L. Chan, The ab-initio density matrix renormalization group in practice, J. Chem. Phys. 2015, 142, 034102.

18. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G. K.-L. Chan, Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy, Science 2014, 345, 640-643.

17. G. K.-L Chan, J. Yang, S. Sharma, Benchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2014, 248

16. Y. Shao, Z. Gan, E. Epifanovsky, A. T. Gilbert, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Molecular Physics 2014, 1-32.

15. M. Schütz, J. Yang, F. R. Manby, G. K.-L. Chan, H.-J. Werner, The orbital-specific virtual local triples correction: OSV-L(T), J. Chem. Phys. 2013, 138, 054109.

14. J. Yang, F. R. Manby, G. K.-L. Chan, H.-J. Werner, M. Schütz, The Orbital-specific-virtual local coupled cluster singles and doubles method, J. Chem. Phys. 2012, 136, 144105.


13. Y. Kurashige, J. Yang, G. K.-L. Chan, F. R. Manby, Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory, J. Chem. Phys. 2012, 136, 124106.


12. G. K.-L. Chan, S. Sharma, J. Yang, M. Watson, Old problems: Multicentre transition metal chemistry, organic excited states, molecular crystal binding energies, and current limits of ab initio quantum methods, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2012, 244

11. J. Yang, Y. Kurashige, F. R. Manby, G. K.-L. Chan, Tensor factorizations of local second-order Møller-Plesset theory. J. Chem. Phys. 2011, 134, 044123.


10. J. Yang, C. Hättig, Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties, Z. Phys. Chem. 2010, 224, 383.


9. A. Weigand, X. Cao, J. Yang, M. Dolg, Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides, Theor. Chem. Acc. 2010, 126, 117.


8. J. Yang, C. Hättig, Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models, J. Chem. Phys. 2009, 130, 124101.


7. J. Yang, C. Hättig, Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets, J. Chem. Phys. 2009, 131, 074102.


6. J. Yang, M. Dolg, Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme, J. Chem. Phys. 2007, 127, 084108.


5. J. Yang, M. Dolg, Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6, Phys. Chem. Chem. Phys. 2007, 9, 2094.


4. ​J. Yang, M. Dolg, First-principles calculation of vibrational frequencies for monoclinic bismuth triborate BiB3O6Z. KRISTALLOGR 2007, 222, 449.

3. J. Yang, M. Dolg, Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase - Energetics and chemical bonds derived from first-principles calculations, J. Solid State Chem. 2007, 180, 2763.


2. J. Yang, M. Dolg, First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6, J. Phys. Chem. B 2006, 110, 19254.

1. J. Yang, M. Dolg, Valence basis sets for lanthanide 4f-in-core pseudopotential adapted for crystal orbital ab initio calculations, Theor. Chem. Acc. 2005, 113, 212.
Book Chapters
1. J. Yang, C. Hättig. “Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties”. In: Progress in Physical Chemistry: Modern and Universal First-principles Methods for Many-electron Systems in Chemistry and Physics, Oldenbourg Wissenschaftsverlag, 2010, Volume 3.