TeraChem is the first computational chemistry

Computational chemistry

Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

 software program written completely from scratch to benefit from the new streaming processors such as Graphics Processing Unit

Graphics processing unit

A graphics processing unit or GPU is a specialized circuit designed to rapidly manipulate and alter memory in such a way so as to accelerate the building of images in a frame buffer intended for output to a display...

s (GPUs). The computational algorithms have been completely redesigned to exploit massive parallelism of CUDA

CUDA

CUDA or Compute Unified Device Architecture is a parallel computing architecture developed by Nvidia. CUDA is the computing engine in Nvidia graphics processing units that is accessible to software developers through variants of industry standard programming languages...

-enabled NVIDIA

NVIDIA

Nvidia is an American global technology company based in Santa Clara, California. Nvidia is best known for its graphics processors . Nvidia and chief rival AMD Graphics Techonologies have dominated the high performance GPU market, pushing other manufacturers to smaller, niche roles...

 GPUs. As of February, 2011, TeraChem is the only GPU-accelerated computational chemistry software that offers substantial speedups as compared to traditional CPU-based solutions. The original development started at the University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

The University of Illinois at Urbana–Champaign is a large public research-intensive university in the state of Illinois, United States. It is the flagship campus of the University of Illinois system...

, later on taken to Stanford University

Stanford University

The Leland Stanford Junior University, commonly referred to as Stanford University or Stanford, is a private research university on an campus located near Palo Alto, California. It is situated in the northwestern Santa Clara Valley on the San Francisco Peninsula, approximately northwest of San...

. 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

Silicon Valley

Silicon Valley is a term which refers to the southern part of the San Francisco Bay Area in Northern California in the United States. The region is home to many of the world's largest technology corporations...

. The software package is under active development and new features are released frequently.

Core features

Very fast ab initio

Ab initio quantum chemistry methods

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initiowas first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr...

molecular dynamics

Molecular dynamics

Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...

 and density functional theory

Density functional theory

Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...

 (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". All the methods used are
based on Gaussian orbitals, a choice made to improve performance on the limited computing capacities of modern computer hardware

Computer hardware

Personal computer hardware are component devices which are typically installed into or peripheral to a computer case to create a personal computer upon which system software is installed including a firmware interface such as a BIOS and an operating system which supports application software that...

.
More comprehensive list of features can be found on the company's website or in the userguide.

Press coverage

• Chemical and Engineering News (C&EN) magazine of the American Chemical Society
  American Chemical Society
  The American Chemical Society is a scientific society based in the United States that supports scientific inquiry in the field of chemistry. Founded in 1876 at New York University, the ACS currently has more than 161,000 members at all degree-levels and in all fields of chemistry, chemical...
  
   first mentioned the development of TeraChem in one of its Fall 2008 issues. At that time GPU-accelerated computing was at the level of a very extravagant science.

• Recently, C&EN magazine has a feature article covering molecular modeling on GPU
  Molecular modeling on GPU
  Molecular modeling on GPU is the technique of using a graphics processing unit for molecular simulations.In 2007, NVIDIA introduced video cards that could be used not only to show graphics but also for scientific calculations. These cards include many arithmetic units working in parallel...
  
   and TeraChem in particular.

• According to the recent post at the NVIDIA
  NVIDIA
  Nvidia is an American global technology company based in Santa Clara, California. Nvidia is best known for its graphics processors . Nvidia and chief rival AMD Graphics Techonologies have dominated the high performance GPU market, pushing other manufacturers to smaller, niche roles...
  
   blog, TeraChem has been tested to deliver 8-50 better performance than General Atomic and Molecular Structure System (GAMESS
  GAMESS
  GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original code of GAMESS split in 1981 and now the three version differ considerably:* GAMESS * GAMESS * PC 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.

Media

A movie demonstrating TeraChem on 4 GPUs: video

Major Release history

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 NCSA

National Center for Supercomputing Applications

The National Center for Supercomputing Applications is an American state-federal partnership to develop and deploy national-scale cyberinfrastructure that advances science and engineering. NCSA operates as a unit of the University of Illinois at Urbana-Champaign but it provides high-performance...

's Lincoln supercomputer for NSF

National Science Foundation

The National Science Foundation is a United States government agency that supports fundamental research and education in all the non-medical fields of science and engineering. Its medical counterpart is the National Institutes of Health...

 TeraGrid

TeraGrid

TeraGrid is an e-Science grid computing infrastructure combining resources at eleven partner sites. The project started in 2001 and operated from 2004 through 2011....

 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 Stucture 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)

• 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)

See also

• Quantum chemistry computer programs
  Quantum chemistry computer programs
  Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...
  
  
• Molecular design software
  Molecular Design software
  Molecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related...
  
  
• Molecular editor
  Molecule editor
  A molecule editor is a computer program for creating and modifying representations of chemical structures.Molecule editors can manipulate chemical structure representations in either two- or three-dimensions. Two-Dimensional editors generate output used as illustrations or for querying chemical...
  
  
• Software for Molecular Mechanics modeling
• Software including Monte Carlo molecular modeling