JDFTx: software for joint density-functional theory.

@article{Sundararaman2017JDFTxSF,
  title={JDFTx: software for joint density-functional theory.},
  author={Ravishankar Sundararaman and Kendra Letchworth-Weaver and Kathleen A Schwarz and Deniz Gunceler and Yalcin Ozhabes and Tom{\'a}s A. Arias},
  journal={SoftwareX},
  year={2017},
  volume={6},
  pages={
          278-284
        }
}
  • Ravishankar Sundararaman, Kendra Letchworth-Weaver, +3 authors Tomás A. Arias
  • Published 2017
  • Physics, Medicine, Computer Science
  • SoftwareX
  • Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new… CONTINUE READING

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