流浪
发表于 2025-3-30 09:07:02
Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallographythe Fortran standard in that parameterised types and template-like inheritance mechanisms are provided. Since the method is based on textual inclusion, it generates code which is easy for the compiler and human to understand. Example code is given, and possible future work on the language is discussed.
obscurity
发表于 2025-3-30 13:22:51
Molecular Potential Energy Surfaces by Interpolation surface is a relatively complicated function of these many coordinates. Methods have now been developed which allow us to construct this surface as an interpolation of Taylor expansions of the surface around molecular configurations scattered throughout the accessible space.
某人
发表于 2025-3-30 19:39:21
Terascale I/O Solutionstheir design, implementation and integration. Each successive enhancement builds on its predecessors, thereby exacting the highest performance (. multi GB/sec file transfers) from the available hardware. This paper presents a technical overview of these solutions from design to integration to application.
亚当心理阴影
发表于 2025-3-30 21:18:18
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Inordinate
发表于 2025-3-31 02:52:30
Local Correlation Modelsass of models uses no active space. In this case we argue that the most appropriate fundamental quantity is the atom; even the simplest local approximation (atoms-in-molecules) exactly treats an isolated atom.
inconceivable
发表于 2025-3-31 06:02:19
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SIT
发表于 2025-3-31 09:15:33
The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performansed architecture is an extensible framework that represents a significant milestone in production systems, both in the field of computational chemistry and problem solving environment research. Its base problem solving architecture components and concepts are applicable to problem solving environments beyond the computational chemistry domain.
amygdala
发表于 2025-3-31 16:24:17
Interfacing Computer Aided Parallelization and Performance Analysisuter aided parallelization tool with the Paraver performance analysis tool. We describe both tools and their interface and give an example for how the interface helps within the program development cycle of a benchmark code.
鄙视
发表于 2025-3-31 19:16:19
0302-9743 ce and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field..978-3-540-40197-1978-3-540-44864-8Series ISSN 0302-9743 Series E-ISSN 1611-3349