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 (GPUs). 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.^[1] 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 (DFT) 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".^[2] 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.^[3]

Press coverage

• Chemical and Engineering News (C&EN) magazine of the American Chemical Society first mentioned the development of TeraChem in one of its Fall 2008 issues. Then, GPU-accelerated computing was at the level of a very extravagant science.^[4]
• Recently, C&EN magazine has a feature article covering molecular modeling on GPU and TeraChem.^[5]
• According to the recent post at the Nvidia blog, TeraChem has been tested to deliver 8-50 times better performance than General Atomic and Molecular Structure System (GAMESS). In that benchmark, TeraChem was executed on a desktop machine with four (4) Tesla GPUs and GAMESS was running on a cluster of 256 quad core CPUs.^[6]
• TeraChem is available for free via GPU Test Drive.

Media

The software is featured in a series of clips on its own YouTube channel under "GPUChem" user.

• TeraChem v1.5 release link
• New kinds of science enabled: ab initio dynamics of proton transfer link
• Discovery mode: reactions in nanocavities link
• TeraChem performance on 4 GPUs: video

Major release history

2016

• TeraChem version 1.9

Support for Maxwell cards (e.g., GTX980, TitanX)

Effective core potentials (and gradients)

Time-dependent density functional theory

Continuum solvation models (COSMO)

2012

• TeraChem version 1.5

Full support of polarization functions: energy, gradients, ab initio dynamics and range-corrected DFT functionals (CAMB3LYP, wPBE, wB97x)

2011

• TeraChem version 1.5a (pre-release)

Alpha version with the full support of d-functions: energy, gradients, ab initio dynamics

• TeraChem version 1.43b-1.45b

Beta version with polarization functions for energy calculation (HF/DFT levels) as well as other improvements.

• TeraChem version 1.42

This version was first deployed at National Center for Supercomputing Applications' (NCSA) Lincoln supercomputer for National Science Foundation (NSF) TeraGrid users as announced in NCSA press release.

2010

• TeraChem version 1.0
• TeraChem version 1.0b

The very first initial beta release was reportedly downloaded more than 4,000 times.

Publication list

• Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

I. S. Ufimtsev, N. Luehr and T. J. Martinez Journal of Physical Chemistry Letters, Vol. 2, 1789-1793 (2011)

• Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

C. M. Isborn, N. Luehr, I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 1814-1823 (2011)

• Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

N. Luehr, I. S. Ufimtsev, and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 949-954 (2011)

• Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients and First Principles Molecular Dynamics

I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 2619-2628 (2009)

• Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent Field Implementation

I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 1004-1015 (2009)

• Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 4, 222-231 (2008)

• Graphical Processing Units for Quantum Chemistry

I. S. Ufimtsev and T. J. Martinez Computing in Science and Engineering, Vol. 10, 26-34 (2008)

• Preparation and characterization of stable aqueous higher-order fullerenes

Nirupam Aich, Joseph R V Flora and Navid B Saleh Nanotechnology, Vol. 23, 055705 (2012)

• Filled Pentagons and Electron Counting Rule for Boron Fullerenes

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 (2011)

• Sensitivity Analysis of Cluster Models for Calculating Adsorption Energies for Organic Molecules on Mineral Surfaces

M. P. Andersson and S. L. S. Stipp Journal of Physical Chemistry C, Vol. 115, 10044–10055 (2011)

• Dispersion corrections in the boron buckyball and nanotubes

Rosi N. Gunasinghe, Cherno B. Kah, Kregg D. Quarles, and Xiao-Qian Wang Applied Physics Letters 98, 261906 (2011)

• Structural and electronic stability of a volleyball-shaped B80 fullerene

Xiao-Qian Wang Physical Review B 82, 153409 (2010)

• Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic Solvents

Andrzej Eilmes Lecture Notes in Computer Science, 7136/2012, 276-284 (2012)

• State Equation of a Model Methane Clathrate Cage

Ruben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi J. Phys. Chem. A, ASAP (2012)

See also

• Quantum chemistry computer programs
• Molecular design software
• Molecule editor
• Comparison of software for molecular mechanics modeling
• List of software for Monte Carlo molecular modeling

References