Jdftx
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Description
JDFTx is a plane-wave density-functional theory (DFT) code designed to be as easy to develop with as it is easy to use. JDFTx is written using highly-templated and object oriented C++11 code in order to express all the physics in the DFT++ algeraic framework, while simultaneously maintaining a small memory footprint and supporting a range of hardware architectures (such as GPUs using CUDA) without requiring hand-optimized implementations for each architecture.
Environment Modules
Run module spider jdftx to find out what environment modules are available for this application.
System Variables
- HPC_JDFTX_DIR - installation directory
- HPC_JDFTX_BIN - executable directory
Citation
If you publish research that uses jdftx you have to cite it as follows:
- 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)