Email： yang.guo_ATA_sdu._edu._cn (Please remove _ and change ATA to @)
Research Area:
Low/Linear scaling quantum chemistry methods for single- and multi- reference systems
Accurate quantum algorithms for strongly correlated systems
Electronic structures of metal complexes in bio-inorganic chemistry
Technical Skills：
Lead developer of quantum chemistry software ORCA (contribute about 100,000 lines C/C++ code)
Familiar with source code of various quantum mechanics (QM) and molecular mechanics (MM) software packages, like ORCA, Gaussian
Knowledgeable user of ORCA, GAMESS, Gaussian, Molpro, Qchem and Tinker
Experienced programmer of C/C++, Python, FORTRAN and BASH
Publications：
1. "An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix", Y. Guo, W. Li and S. Li, J. Chem. Phys. 135,
134107 (2011).
2." An improved localized molecular-orbital assembler approach for Hartree-Fock calculations of general large molecules", Y. Guo, W. Li and S. Li, Chem. Phys. Lett. 539, 186-190 (2012)
3. "A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems", W. Li , Y. Guo and S. Li, Phys. Chem. Chem. Phys. 14, 7854-7862 (2012)
4. "Improved Cluster-in-Molecule local correlation approach for electron correlation calculation of large systems", Y. Guo, W. Li and S. Li, J. Phys. Chem. A 118 (39), 8996-9004
(2014)
5. "The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory", Y. Guo, W. Li, D. Yang and S. Li, Sci. China Chem.
57(10), 1393-1398 (2014)
6. "Efficient implementation of local excitation approximation for treating excited states of molecules in condensed phase", C. Zhang, D. Yuan, Y. Guo and S. Li, J. Comp. Theory Chem.
10(12), 5308-5317 (2014)
7. "D-p-A benzo[c][1,2,5]selenadiazole-based derivatives via an ethynyl bridge: Photophysical properties, solvatochromism and applications as fluorescent sensors", H. Li, Y. Guo, Y. Lei,
W. Gao, M. Liu, J. Chen, Y. Hu, X. Huang and H. Wu, Dyes and Pigments 112, 105-115 (2015)
8. "Aggregation-Induced fluorescence emission properties of dicyanomethylene-1,4- dihydropyridine derivatives", H. Li, Y. Guo, G. Li, H. Xiao, Y. Lei, X. Huang, J. Chen, H. Wu,
J. Ding, and Y. Cheng, J. Phys. Chem. C 119 (12), 6737-6748 (2015)
9. "Multi-stimuli responsive fluorescent properties of D-p-A Indene-1,3-dionemethylene-1,4-dihydropyridine derivatives", Y. Lei, Y. Liu, Y. Guo, J. Chen, X. Huang, W. Gao,
L. Qian, H. Wu, M. Liu, Y. Cheng, J. Phys. Chem. C, 119 (40), 23138–23148 (2015)
10. "SparseMaps---A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multi-reference domain-based pair natural orbital NEVPT2",
Y. Guo, K.Sivalingam, E. F. Valeev, and F. Neese, J. Chem. Phys. 144, 094111 (2016).
11. "Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)", Y. Guo, K.Sivalingam, E. F. Valeev, and F. Neese, J. Chem. Phys. 147, 064110 (2017)
12. "An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]",
Y. Guo, C. Riplinger, U. Becker, D. Liakos, Y. Minenkov, L. Cavallo and F. Neese, J. Chem. Phys. 148, 011101 (2018)
13. "Comparison and combination of ‘direct’ and fragment based local correlation methods: cluster-in-molecules and domain based local pair natural orbital perturbation
and coupled cluster theories",Y. Guo, U. Becker and F. Neese, J. Chem. Phys. 148, 124117 (2018)
