The Tensor Contraction Engine (TCE) is a
compiler for a domain-specific language that allows chemists to specify the computation in a high-level
Mathematica
Wolfram Mathematica is a software system with built-in libraries for several areas of technical computing that allow machine learning, statistics, symbolic computation, data manipulation, network analysis, time series analysis, NLP, optimizat ...
-style language. It transforms
tensor summation expressions to low-level code (C/Fortran) for specific hardware being mindful of
memory availability, communication costs,
loop fusion and ordering, etc. It is used primarily in
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 ...
.
References
TCE HomepageSynthesis of High-Performance Parallel Programs for a Class of Ab Initio Quantum Chemistry Models
Computational chemistry
tensors
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