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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
In computing, CUDA is a proprietary [2] parallel computing platform and application programming interface (API) that allows software to use certain types of graphics processing units (GPUs) for accelerated general-purpose processing, an approach called general-purpose computing on GPUs.
This list is incomplete; you can help by adding missing items. ( January 2015 ) The following list contains a list of computer programs that are built to take advantage of the OpenCL or WebCL heterogeneous compute framework .
Finite element software for structural, geotechnical, heat transfer and seepage analysis: Intuition Software: 5.11: 2016-01: Proprietary software: Free educational version available [17] Mac OS X, Windows: JCMsuite: Finite element software for the analysis of electromagnetic waves, elasticity and heat conduction: JCMwave GmbH: 5.4.3: 2023-03-09 ...
CuPy shares the same API set as NumPy and SciPy, allowing it to be a drop-in replacement to run NumPy/SciPy code on GPU. CuPy supports Nvidia CUDA GPU platform, and AMD ROCm GPU platform starting in v9.0. [4] [5] CuPy has been initially developed as a backend of Chainer deep learning framework, and later established as an independent project in ...
Defining programs for ray generation (e.g. rays can be shot in parallel, in a perspective fashion or like a gradient field), ray missing (when a ray doesn't intersect any object), an optional exception program (when the ray cannot be shot for some reason), a bounding box program (the program that provides a bounding box intersection test for a ...
The Nvidia CUDA Compiler (NVCC) translates code written in CUDA, a C++-like language, into PTX instructions (an assembly language), and the graphics driver contains a compiler which translates PTX instructions into executable binary code, [2] which can run on the processing cores of Nvidia graphics processing units (GPUs).