Dr. Jing Kong obtained his Ph.D. degree in Theoretical Chemistry from Dalhousie University in 1996. Previously, he obtained B.S. from Nanjing University, and M.S. from Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences. At Q-Chem Inc., he executes business strategies and manages daily business and technical operations under the leadership of Prof. Gill, Prof. Head-Gordon and the board.
He also leads a group of scientists on some innovative research. The main focus of Q-Chem research team is to extend the capacity of the quantum chemistry models to the research areas where the first-principle calculations are desirable but not yet practical. He has been very fortunate to work with some very talented quantum chemists. The research is generously supported by SBIR grants (Small Business Innovative Research). Here are the projects that we have worked on for the last few years:
- Parallelization of Q-Chem (Dr. Dachsel, Dr. Korambath, Dr. Brown and Dr. Fusti-Molnar). The DFT/HF is parallelized up to the calculation of 2nd derivatives of energy (frequencies). The memory usage is scalable in the frequency calculation, making it affordable for large structures. This project is also in collaboration with Dr. Thomas Furlani at Center for Computational Research, University at Buffalo.
- P.P. Korambath, J. Kong, T.R. Furlani, and M. Head-Gordon, "Parallelization of Analytical Hartree-Fock and Density Functional Theory Hessian Calculations", Molecular Physics, Vol. 100, 1755 (2002).
- T.R. Furlani, J. Kong, and P.M.W. Gill, "Parallel SCF calculations with Q-Chem.", Computer Physics Communications, Vol. 128, 170-177 (2000).
- Efficient DFT algorithms (Dr. Brown and Dr. Fusti-Molnar). IncDFT method is developed to take advantage of small differences between iterations. Fourier Transform Coulomb (FTC) has been implemented to speed up Coulomb calculation several times over the combination of CFMM and J-engine. Very recently, a new method call mrXC has been developed to accelarate the numerical integration of DFT exchange-correlation terms.
- J. Kong, S. T. Brown, and L. Fusti-Molnar, "Efficient Computation of the Exchange-Correlation Contribution in the Density Functional Theory Through Multiresolution", Journal of Chemical Physics, in press.
- S. T. Brown, L. Fusti-Molnar, and J. Kong, "Interpolation Density Values on a Cartesian Grid: Improving the efficiency of Lebedev Based Numerical Integration in Kohn-Sham Density Functional Algorithms", Chemical Physics Letters, Vol. 418, 490 (2006).
- L. Fusti-Molnar, J. Kong, "Fast Coulomb Calculations with Gaussian Functions", Journal of Chemical Physics, Vol. 122, 74108 (2005).
- S.T. Brown, J. Kong, "IncDFT: Improving the efficiency of density functional theory using some old tricks", Chemical Physics Letters, Vol. 408, 395 (2005).
- Hybrid methods and their applications (Dr. Shao, and Dr. Freidorf). We are actively developing new ways to mix different computational models. In addition, we have also carried some QM/MM studies, in collaboration with Dr. Marek Freidorf and Dr. Thomas Furlani at University at Buffalo.
- M. Freindorf, Y. Shao, S. T. Brown, J. Kong, and T. R. Furlani, "A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of FeCO Vibrations in Carbonmonoxy Myoglobin", Chemical Physics Letters, in press.
- M. Freindorf, Y. Shao, T. R. Furlani, and J. Kong, "Lennard - Jones Parameters for Combined QM/MM Method Using B3LYP/6-31+G*/AMBER Potential", J.Comput.Chem. Vol. 26, 1270 (2005).
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