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JDFTx

  • Openness:3 ★★★
  • Document quality:2 ★★☆

An application for first-principles calculation by the joint-DFT method based on a plane-wave basis. By implementation of the joint-DFT method, this application realizes a good convergence for electronic state calculation of molecules in liquid, particular for charged systems. This application is written by C++11, and supports GPU calculation by CUDA. This application also supports diffusive Monte Carlo simulation in cooperation with CASINO.

Information
Last Update:2021/03/05

Official site

http://jdftx.org

License

GPLv3 https://sourceforge.net/projects/jdftx/
Availability Can be compiled on Unix/Linux.
Related App
Related keywords
Document R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017)
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