TeraChem is a

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

software Software is a set of computer programs and associated documentation and data. This is in contrast to hardware, from which the system is built and which actually performs the work. At the lowest programming level, executable code consists ...

program designed for

CUDA CUDA (or Compute Unified Device Architecture) is a parallel computing platform and application programming interface (API) that allows software to use certain types of graphics processing units (GPUs) for general purpose processing, an approach ca ...

-enabled

Nvidia Nvidia CorporationOfficially written as NVIDIA and stylized in its logo as VIDIA with the lowercase "n" the same height as the uppercase "VIDIA"; formerly stylized as VIDIA with a large italicized lowercase "n" on products from the mid 1990s to ...

GPUs A graphics processing unit (GPU) is a specialized electronic circuit designed to manipulate and alter memory to accelerate the creation of images in a frame buffer intended for output to a display device. GPUs are used in embedded systems, mobil ...

. The initial development started at the

University of Illinois at Urbana-Champaign The University of Illinois Urbana-Champaign (U of I, Illinois, University of Illinois, or UIUC) is a public land-grant research university in Illinois in the twin cities of Champaign and Urbana. It is the flagship institution of the Univ ...

and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in

Silicon Valley Silicon Valley is a region in Northern California that serves as a global center for high technology and innovation. Located in the southern part of the San Francisco Bay Area, it corresponds roughly to the geographical areas San Mateo County ...

. As of 2020, the software package is still under active development.

Core features

TeraChem is capable of fast ''

ab initio ''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning"). Etymology Circa 1600, from Latin, literally "from the beginning", from ab ...

molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the ...

and can utilize

density functional theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

(DFT) methods for ''

nanoscale The nanoscopic scale (or nanoscale) usually refers to structures with a length scale applicable to nanotechnology, usually cited as 1–100 nanometers (nm). A nanometer is a billionth of a meter. The nanoscopic scale is (roughly speaking) a lo ...

biomolecular A biomolecule or biological molecule is a loosely used term for molecules present in organisms that are essential to one or more typically biological processes, such as cell division, morphogenesis, or development. Biomolecules include large ...

systems with hundreds of

atom Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and a number of neutrons. Only the most common variety of hydrogen has no neutrons. Every solid, liquid, gas, and ...

s. All the methods used are based on

Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and nume ...

s, in order to improve performance on contemporary (2010s)

computer hardware Computer hardware includes the physical parts of a computer, such as the computer case, case, central processing unit (CPU), Random-access memory, random access memory (RAM), Computer monitor, monitor, Computer mouse, mouse, Computer keyboard, ...

Press coverage

Chemical and Engineering News ''Chemical & Engineering News'' (''C&EN'') is a weekly news magazine published by the American Chemical Society, providing professional and technical news and analysis in the fields of chemistry and chemical engineering.American Chemical Society The American Chemical Society (ACS) 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 155,000 members at all d ...

first mentioned the development of TeraChem in Fall 2008. * Recently, C&EN magazine has a feature article covering

molecular modeling on GPU Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for Molecular dynamics, molecular simulations. In 2007, NVIDIA introduced video cards that could be used not only to show graphics but also for scientific calcul ...

and TeraChem. * According to the recent post at the

blog, TeraChem has been tested to deliver 8-50 times better performance than General Atomic and Molecular Structure System (

GAMESS GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ consi ...

). 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.The world is parallel
/ref> * TeraChem is available for free via GPU Test Drive.

Major release history

2017 * TeraChem version 1.93P :Support for Maxwell and Pascal GPUs (e.g. Titan X-Pascal, P100) :Use of multiple basis sets for different elements $multibasis :Use of polarizable continuum methods for ground and excited states 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 function In theoretical chemistry, theoretical and computational chemistry, a basis set is a set of Function (mathematics), functions (called basis functions) that is used to represent the Wave function, electronic wave function in the Hartree–Fock metho ...

s: 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 Beta (, ; uppercase , lowercase , or cursive ; grc, βῆτα, bē̂ta or ell, βήτα, víta) is the second letter of the Greek alphabet. In the system of Greek numerals, it has a value of 2. In Modern Greek, it represents the voiced labiod ...

version with

s 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 The National Center for Supercomputing Applications (NCSA) is a state-federal partnership to develop and deploy national-scale computer infrastructure that advances research, science and engineering based in the United States. NCSA operates as a ...

' (NCSA
Lincoln
supercomputer for

National Science Foundation The National Science Foundation (NSF) is an independent agency of the United States government that supports fundamental research and education in all the non-medical fields of science and engineering. Its medical counterpart is the National I ...

(NSF)

TeraGrid TeraGrid was an e-Science grid computing infrastructure combining resources at eleven partner sites. The project started in 2001 and operated from 2004 through 2011. The TeraGrid integrated high-performance computers, data resources and tools, an ...

users as announced i
NCSA press release
2010 * TeraChem version 1.0 * TeraChem version 1.0b :The very first initial

beta release A software release life cycle is the sum of the stages of development and maturity for a piece of computer software ranging from its initial development to its eventual release, and including updated versions of the released version to help impro ...

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)

References

{{Chemistry software Molecular modelling Computational chemistry Computational chemistry software Electronic structure methods

Core features

Press coverage

Major release history

Publication list

See also

References