2021-Present
2021-Present
24. Song, C.C.*, Simple algorithm for evaluating SU(2) non-abelian geometric phase in the vicinity of molecular conical intersection of odd electron number. J. Chem. Phys. 165, 164126 (2026) [preprint]
23. Park, H., Song, C.C., and Wang, L.-P., Translation-rotation internal coordinates with splicing (TRICS): A new approach to molecular geometry interpolation. J. Chem. Phys. 165, 164107 (2026) [preprint]
22. Song, C.C.*, Molecular conical intersections with odd electron number are realizations of the topological Yang monopole. J. Chem. Phys. 164, 084124 (2026) [preprint]
21. Song, C.C.*, Wang, L.-P., A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins. J. Chem. Theory Comput. 20, 15, 6632–6651, (2024) [preprint]
20. Song, C.C.*, New physical insights into the supporting subspace factorization of XMS-CASPT2 and generalization to multiple spin states via spin-free formulation. J. Chem. Phys. 160, 124106 (2024) [preprint]
19. Song, C.C.*, State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects. J. Chem. Phys. 158, 014101 (2023) [preprint]
18. Song, C.C.*, State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and nonadiabatic couplings. J. Chem. Phys. 156, 104102 (2022) [preprint]
17. Song, C.C.; Martínez, T.J., Neaton, J.B., A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods. J. Chem. Phys, 155, 024108 (2021).
16. Song, C.C.; Neaton, J.B.; Martínez, T.J., Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method. J. Chem. Phys., 154, 014103, (2021)
15. Song, C.C.; Martínez, T.J., Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction. J. Chem. Phys., 152, 234113, (2020).
14. Seritan S; Bannwarth C; Fales BS.; Hohenstein EG; Isborn CM; Kokkila-Schumacher SIL; Li X; Liu F; Luehr N; Snyder JW; Song CC; Titov AV; Ufimtsev IS; Wang L-P; Martínez TJ, TeraChem: A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics. WIRES Comput. Mol. Sci., e1494, (2020).
13. Seritan S; Bannwarth C; Fales BS; Hohenstein EG; Kokkila-Schumacher SIL; Luehr N; Snyder JW; Song CC; Titov AV; Ufimtsev IS; Martínez TJ TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. J. Chem. Phys., 152, 224110, (2020).
12. Hutchings, ME; Liu, J; Qiu, Y; Song, CC; Wang, L-P, Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations. J. Chem. Theory Comput., 16, 1606-1617, (2020).
11. Wang, L-P; Song, CC, Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics. J. Chem. Theory Comput., 15, 4454-4467, (2019).
10. Song, C.C.; Martínez, T.J., Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction. J. Chem. Phys., 149, 044108, (2018).
9. Song, C.C.; Martínez, T.J., Analytical Gradients for Tensor Hyper-Contracted MP2 and SOS-MP2 on Graphical Processing Units. J. Chem. Phys., 147, 161723, (2017).
8. Song, C.C.; Martínez, T.J., Atomic Orbital-Based SOS-MP2 with Tensor Hypercontraction: II. Local Tensor Hypercontraction. J. Chem. Phys., 146, 034104, (2017).
7. Song, C.C.; Martínez, T.J., Atomic Orbital-Based SOS-MP2 with Tensor Hypercontraction: I. GPU-based Tensor Construction and Exploiting Sparsity. J. Chem. Phys. 144, 174111, (2016)
6. Song, C.C.; Wang, L-P.; Martínez, T.J., Automated Code Engine for Graphical Processing Units: Application to ECP Integrals and Gradients. J. Chem. Theory Comput., 12(1), 92-106, (2016),
5. Wang, L-P; Song, CC, Geometry optimization made simple with translation and rotation coordinates. J. Chem. Phys., 144, 214108, (2016)
4. Song, C.C.; Wang, L-P.; Sachse, T.; Press, J.; Presselt, M.; Martínez, T.J., Efficient Implementation of Effective Core Potential Integrals and Gradients on Graphical Processing Units (GPUs). J. Chem. Phys. 143, 014114, (2015)
3. Hohenstein, EG; Bouduban, MEF; Song, CC; Luehr, N; Ufimtsev, IS; Martínez, TJ, Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. J. Chem. Phys. 143, 014111, (2015).
2. Zheng, ZL; Manna, AK; Phillips, HP; Hammer, M; Song, CC; Geva, E; Dunietz, BD, Molecular Structure, Spectroscopy, and Photoinduced Kinetics in Trinuclear Cyanide Bridged Complex in Solution: A First-Principles Perspective. J. Am. Chem. Soc. , 136(49), 16954-16957, (2014)
1. Shuai, ZG; Wang, LJ; Song, CC, Theory of Charge Transport in Carbon Electronic Materials. Springer, New York City, (2012).