\texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
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Publication:536939
DOI10.1016/j.cpc.2010.04.018zbMath1216.81179OpenAlexW1965092590WikidataQ56485185 ScholiaQ56485185MaRDI QIDQ536939
Publication date: 31 May 2011
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2010.04.018
Classification and discrimination; cluster analysis (statistical aspects) (62H30) Pattern recognition, speech recognition (68T10) Research exposition (monographs, survey articles) pertaining to quantum theory (81-02) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)
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Uses Software
Cites Work
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- Parallel implementation of the projector augmented plane wave method for charged systems
- NWChem: Exploiting parallelism in molecular simulations
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- New Method for Calculating Wave Functions in Crystals and Molecules
- Electronic Structure Calculations for Solids and Molecules
- ScaLAPACK Users' Guide
- Time-Dependent Density Functional Theory
- Electronic Structure
- General Theory of Pseudopotentials
