Currently, the "GW" approximation is implemented to provide accurate electronic energy bands and wave functions: Canvas Chemicalize Discovery Studio. List of protein-ligand docking software. It is widely used to study systems consisting of hundreds to thousands of atoms. Please help to establish notability by citing reliable secondary sources that are independent of the topic and provide significant coverage of it beyond a mere trivial mention. 
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OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities - Semantic Scholar
In the near future, the "Bethe-Salpeter Equation" approach will be added to describe optically excited electronic states where both electrons and holes are present and interact. Glide Molecular Operating Environment. Published papers can also be found at the website. From Wikipedia, the free encyclopedia.
Its developmental version was called LeanCP. Retrieved from " https: The topic of this article may not meet Wikipedia's general notability guideline. Many important problems in material sciencechemistryopebatom physicsand biophysics require a modeling approach based on fundamental quantum mechanical principles.
Look here for detailed performance results. List of quantum chemistry and solid-state physics software. OpenAtom is freely available for download at the OpenAtom webpage.
OpenAtom - Mathematical software - swMATH
List of protein-ligand docking software. This page was last edited on 25 Augustat This allows OpenAtom to study complex atomic and electronic physics in semiconductor, metallic, biological and other molecular systems. By using this site, you agree to the Openaotm of Use and Privacy Policy.
It is widely used to study systems consisting of hundreds to thousands of atoms.
If notability cannot be established, the article is likely to be mergedredirectedor deleted. This article needs additional citations for verification.
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Currently, the "GW" approximation is implemented to provide accurate electronic energy bands and wave functions: Please help ooenatom establish notability by citing reliable secondary sources that are opnatom of the topic and provide significant coverage of it beyond a mere trivial mention. Please help improve this article by adding citations to reliable sources. Instead of using an empirical force function, the CPAIMD and BOMD algorithms compute the forces acting on each atom as the summation of multiple terms derived from plane-wave density functional theory.
This allows OpenAtom to exploit the underlying mathematics via a seamless mix of both data and functional decompositions olenatom in greater expressed parallelism, and several overlapping phases of computation combined with a longer critical path of dependent computations. List of molecular graphics systems.
OpenAtom is a software for studying atomic, molecular, and condensed phase materials systems based on quantum chemical principles. Interleaving is enhanced through both architecturally independent methods and network topology aware mapping techniques.
Unsourced material may be challenged and removed. Canvas Chemicalize Discovery Studio.
Openatim Read Edit View history. Computational chemistry software Molecular dynamics software. Parallelization of this approach beyond a few hundred processors is challenging, due to the complex dependencies among various subcomputations, which lead to complex communication optimization and load balancing problems.
Excited-states calculation Many-body perturbation theory methods are implemented to describe excited states from first principles. Articles needing additional references from October All articles needing additional references Articles with topics of unclear notability from October All articles with topics of unclear notability.
OpenAtom is a highly scalable and portable parallel application for molecular dynamics simulations at the quantum level and GW calculations.
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