TeraChem : A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics

• TeraChem was born in 2008 with the goal of providing fast on-the-fly electronic structure calculations to facilitate ab initio molecular dynamics studies of large biochemical systems such as photoswitchable proteins and multichromophoric antenna complexes. Originally developed for videogaming applications, graphics processing units (GPUs) offered a low-cost parallel computer architecture that became more accessible for general-purpose GPU computing with the release of CUDA in 2007. The evaluation of the electron repulsion integrals (ERIs) is a major bottleneck in electronic structure codes and provides an attractive target for acceleration on GPUs. Thus, highly efficient routines for evaluation of and contractions between the ERIs and density matrices were implemented in TeraChem. Electronic structure methods were developed and implemented to leverage these integral contraction routines, resulting in the first quantum chemistry package designed from the ground up for GPUs. This GPU acceleration makes TeraChem capable of performing large-scale ground and excited state calculations in the gas and condensed phase. Today, TeraChem's speed forms the basis for a suite of quantum chemistry applications, including optimization and dynamics of proteins, automated and interactive chemical discovery tools, and large-scale nonadiabatic dynamics simulations. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Structure and Mechanism > Computational Biochemistry and Biophysics.

Subject headings

NATURVETENSKAP  -- Data- och informationsvetenskap (hsv//swe)

NATURAL SCIENCES  -- Computer and Information Sciences (hsv//eng)

Keyword

ab initio molecular dynamics

Electronic structure

graphical processing units

Antennas

Biochemistry

Calculations

Computation theory

Computational chemistry

Computer architecture

Computer graphics

Computer graphics equipment

Excited states

Image coding

Molecular dynamics

Program processors

Proteins

Quantum chemistry

Ab initio electronic structure methods

Electron repulsion integrals

Electronic structure calculations

General-purpose gpu computing

Graphical processing unit (GPUs)

Ground and excited state calculation

Parallel computer architecture

Graphics processing unit

Publication and Content Type

ref (subject category)

art (subject category)