TeraChem


TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as graphics processing units. The computational algorithms have been completely redesigned to exploit massive parallelism of CUDA-enabled Nvidia GPUs. The original development started at the University of Illinois at Urbana-Champaign.
Due to the great potential of the developed technology, this GPU-accelerated software was subsequently commercialized. Now it is distributed by PetaChem, LLC, located in the Silicon Valley. The software package is under active development and new features are released often.

Core features

Very fast ab initio molecular dynamics and density functional theory methods for nanoscale biomolecular systems with hundreds of atoms are arguably the most attractive features of TeraChem. Its affinity to extreme performance is also exemplified in the TeraChem motto "Chemistry at the Speed of Graphics". All the methods used are
based on Gaussian orbitals, a choice made to improve performance on the limited computing capacities of modern computer hardware.
More comprehensive list of features can be found on the company's website or in the user guide.

Press coverage

The software is featured in a series of clips on its own YouTube channel under "GPUChem" user.
2017
2016
2012
2011
2010
I. S. Ufimtsev, N. Luehr and T. J. Martinez
Journal of Physical Chemistry Letters, Vol. 2, 1789-1793
C. M. Isborn, N. Luehr, I. S. Ufimtsev and T. J. Martinez
Journal of Chemical Theory and Computation, Vol. 7, 1814-1823
N. Luehr, I. S. Ufimtsev, and T. J. Martinez
Journal of Chemical Theory and Computation, Vol. 7, 949-954
I. S. Ufimtsev and T. J. Martinez
Journal of Chemical Theory and Computation, Vol. 5, 2619-2628
I. S. Ufimtsev and T. J. Martinez
Journal of Chemical Theory and Computation, Vol. 5, 1004-1015
I. S. Ufimtsev and T. J. Martinez
Journal of Chemical Theory and Computation, Vol. 4, 222-231
I. S. Ufimtsev and T. J. Martinez
Computing in Science and Engineering, Vol. 10, 26-34
Nirupam Aich, Joseph R V Flora and Navid B Saleh
Nanotechnology, Vol. 23, 055705
Kregg D. Quarles, Cherno B. Kah, Rosi N. Gunasinghe, Ryza N. Musin, and Xiao-Qian Wang
Journal of Chemical Theory Computation, Vol. 7, 2017–2020
M. P. Andersson and S. L. S. Stipp
Journal of Physical Chemistry C, Vol. 115, 10044–10055
Rosi N. Gunasinghe, Cherno B. Kah, Kregg D. Quarles, and Xiao-Qian Wang
Applied Physics Letters 98, 261906
Xiao-Qian Wang
Physical Review B 82, 153409
Andrzej Eilmes
Lecture Notes in Computer Science, 7136/2012, 276-284
Ruben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi
J. Phys. Chem. A, ASAP