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Tensor Contraction Engine
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-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 {{compu-chem-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Compiler
In computing, a compiler is a computer program that translates computer code written in one programming language (the ''source'' language) into another language (the ''target'' language). The name "compiler" is primarily used for programs that translate source code from a high-level programming language to a low-level programming language (e.g. assembly language, object code, or machine code) to create an executable program. Compilers: Principles, Techniques, and Tools by Alfred V. Aho, Ravi Sethi, Jeffrey D. Ullman - Second Edition, 2007 There are many different types of compilers which produce output in different useful forms. A '' cross-compiler'' produces code for a different CPU or operating system than the one on which the cross-compiler itself runs. A '' bootstrap compiler'' is often a temporary compiler, used for compiling a more permanent or better optimised compiler for a language. Related software include, a program that translates from a low-level language ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wolfram 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, optimization, plotting functions and various types of data, implementation of algorithms, creation of user interfaces, and interfacing with programs written in other programming languages. It was conceived by Stephen Wolfram, and is developed by Wolfram Research of Champaign, Illinois. The Wolfram Language is the programming language used in ''Mathematica''. Mathematica 1.0 was released on June 23, 1988 in Champaign, Illinois and Santa Clara, California. __TOC__ Notebook interface Wolfram Mathematica (called ''Mathematica'' by some of its users) is split into two parts: the kernel and the front end. The kernel interprets expressions (Wolfram Language code) and returns result expressions, which can then be displayed by the front end. The ori ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tensor
In mathematics, a tensor is an algebraic object that describes a multilinear relationship between sets of algebraic objects related to a vector space. Tensors may map between different objects such as vectors, scalars, and even other tensors. There are many types of tensors, including scalars and vectors (which are the simplest tensors), dual vectors, multilinear maps between vector spaces, and even some operations such as the dot product. Tensors are defined independent of any basis, although they are often referred to by their components in a basis related to a particular coordinate system. Tensors have become important in physics because they provide a concise mathematical framework for formulating and solving physics problems in areas such as mechanics ( stress, elasticity, fluid mechanics, moment of inertia, ...), electrodynamics ( electromagnetic tensor, Maxwell tensor, permittivity, magnetic susceptibility, ...), general relativity (stress–energy tenso ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computer Memory
In computing, memory is a device or system that is used to store information for immediate use in a computer or related computer hardware and digital electronic devices. The term ''memory'' is often synonymous with the term '' primary storage'' or ''main memory''. An archaic synonym for memory is store. Computer memory operates at a high speed compared to storage that is slower but less expensive and higher in capacity. Besides storing opened programs, computer memory serves as disk cache and write buffer to improve both reading and writing performance. Operating systems borrow RAM capacity for caching so long as not needed by running software. If needed, contents of the computer memory can be transferred to storage; a common way of doing this is through a memory management technique called '' virtual memory''. Modern memory is implemented as semiconductor memory, where data is stored within memory cells built from MOS transistors and other components on an integrated circ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Loop Fusion
In computer science, loop fission (or loop distribution) is a compiler optimization in which a loop is broken into multiple loops over the same index range with each taking only a part of the original loop's body. The goal is to break down a large loop body into smaller ones to achieve better utilization of locality of reference. This optimization is most efficient in multi-core processors that can split a task into multiple tasks for each processor. Conversely, loop fusion (or loop jamming) is a compiler optimization and loop transformation which replaces multiple loops with a single one. Loop fusion does not always improve run-time speed. On some architectures, two loops may actually perform better than one loop because, for example, there is increased data locality within each loop. One of the main benefits of loop fusion is that it allows temporary allocations to be avoided, which can lead to huge performance gains in numerical computing languages such as Julia when doing ele ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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 molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion ( dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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