Zhengting Gan , Ph.D.

Head of Software Development, Q-Chem Inc.

Head of Customer Relations  

Dr Zhengting Gan obtained his Ph.D degree in theoretical physics from Northwest University, Xi'an, P.R China. His Ph.D research was advanced algorithms in MRCI using graphic unitary group approach(GUGA). In 2000 he took a postdoctoral research position in Professor Mark Gordon's group in Ames Lab, Iowa State University, where GAMESS package is developed and maintained. There he implemented both replicated data and distributed data Full configuration interaction program in GAMESS. In 2003 he took another postdoctoral research position at Oak Ridge National Lab with Dr. Robert Harrison, where he contributed to the research project in multi-wavelets based quantum chemistry code MADNESS. His other main research topic in ORNL was the development of new parallel and vector FCI code which could utilize the state-of-art computing facilities at National Center for Computational Science(NCCS). The benchmark calculation he performed on groud state C2 molecule involves 65 billion determinants, and is so far the largest FCI calculation ever performed.

Dr Gan joined Q-Chem as a staff scientist in 2006. He became the head of software development in 2011 and also the head of customer support in 2012. His major responsiblility includes Q-Chem code development, maintenance, platform porting and code release. He also provides technical support and consultations to Q-Chem customers and developers around the world. His research project in Q-Chem includes the development of new DFT functionals. and high performance algorithms in computing DFT exchange Fock matrix. He also works with industrial projects. He has ported Q-Chem to SUN computing grid (network.com), and is collaborating with NVidia and Prof. Alán Aspuru-Guzik's group at Harvard University to make use of GPU acceleration in Q-Chem.

Selected Scientific Publications

[1]. F.Liu, Z.Gan, Y.Shao, C.Hsu, A.Dreuw, M.H.Gordon, B.T.Miller, B.R.Brooks, J.Yu, T.R.Furlani and J.Kong, “A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation” Mol. Phys. 108, 2791 (2010).

[2]. J.Kong, Z.Gan, E.Proynov, M. Freindorf and T.R. Furlani “Efficient computation of the dispersion interaction with density functional theory” Phys. Rev. A, 79, 042510 (2009)

[3]. E.Proynov, Z.Gan and J.Kong, “Analytical representation of the Becke–Roussel exchange functional”, Chemical Physics Letters, Chemical Physics Letters, 445(1-3), 103 (2008)

[4]. Z.Gan, D.J.Grant, R.J.Harrison and D.A.Dixon, “The lowest energy states of the group-IIIA–group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations” Journal of Chemical Physics 125(12), 124311 (2006)

[5]. Z.Gan, R.J.Harrison, “Calibrating Quantum Chemistry: A Multi-teraflop, Parallel-vector, Full-configuration Interaction Program for the Cray-X1” 2005 Supercomputing International Conference, Seattle, WA, United States, November 12-18, 2005

[6]. R.J.Harrison, G.I.Fann, T.Yanai, Z.Gan, G.Beylkin. “Multiresolution quantum chemistry: basic theory and initial applications”, Journal of Chemical Physics 121(23), 11587 (2004)

[7]. T.Yanai, G.I.Fann, Z.Gan, R.J.Harrison and G.Beylkin. “Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange”, Journal of Chemical Physics 121(14), 6680 (2004)

[8]. T.Yanai, G.I.Fann, Z.Gan, R.J.Harrison and G.Beylkin. “Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density function theory”, Journal of Chemical Physics 121(7), 2866 (2004)

[9]. Z.Gan, Y.Alexeev, R.A.Kendall and M.S.Gordon, “The parallel implementation of FCI program”, Journal of Chemical Physics, 119, 47 (2003)

[10]. Y.Wang, G.Zhai, B.Suo, Z.Gan and Z.Wen. “Hole-particle correspondence in CI calculations”, Chemical Physics Letters, 375,134 (2003)

[11]. Z.Gan, Y.Wang, Z.Wen, “CI benchmark calculations on PC”, Journal of Computational Chemistry, 22(5), 560 (2001)

[12]. Y.Wang, Z.Gan, K.Su, Z.Wen, “Configuration-based multi-reference second order perturbation theory”. Science in China (B), 43(6) 567 (2000)

[13]. Z.Gan, K.Su, Y.Wang, Z.Wen, “A method to fast determine the coupling coefficients in CI calculation”, Science in China (Series B), 42(1), 43 (1999)

[14]. Y.Wang, Z.Gan, K.Su, Z.Wen, "An Adjustable contracted CI method", Science in China (Series B), 42, 6 (1999)

[15]. Y.Wang, Z.Gan, K.Su, Z.Wen, "An improved externally contracted CI method", Chemical Physics Letters, 312, 277 (1999)

[16]. Z.Gan, K.Su, Y.Wang, Z.Wen, “Several Excited States and Thermo-chemical Properties of PHn (n=3D1-3) - a High Level ab initio study”, Chemical Physics, 228, 31 (1998)

Conference Presentations

Invited talk at Symposium on Applications of Graphics Processing Units (GPUs) in Chemistry and Materials Science, University of Pittsburgh, Pittsburgh, 2010

Technical talk "Quantum Chemistry on the GPU" at GPU Technology Conference 2009, San Jose, 2009

Technical talk “Accelerating density functional theory calculations using graphical processing units" at the 237th ACS Spring 2009 National Meeting, Salt Lake City, Utah, USA. 2009

Technical talk “Calibrating Quantum Chemistry: A Multi-teraflop, Parallel-vector, Full-configuration Interaction Program for the Cray-X1" at Supercomputing conference, Seattle, Washington, USA. 2005

Invited talk “Full Configuration Interaction (FCI) Method in Teraflop Computing: Implementation and Application” at the 230th ACS Fall 2005 National Meeting, Washington, DC, USA, 2005

Invited talk “High Performance Computing Strategies on Cray-X1: by the Example of the Parallel FCI Implementation” for the Second National Leadership Computing Facility Computational Chemistry Workshop, Oak Ridge, USA, 2005

Technical talk “A Distributed Data Implementation of Parallel Full CI Program” for IEEE International Conference on Cluster Computing, Chicago, USA, 2002

Invited talk "the Improvements of MRCI program" on the Fifth Sino-Japan Symposium on Theoretical Chemistry, Hefei, China, 1999