path: root/science/jdftx/pkg-descr

JDFTx is a software package for quantum chemistry computations.

JDFTx supports all the standard functionality present in any electronic DFT
software. It supports several semilocal, meta-GGA and EXX-hybrid
exchange-correlation functions, with additional options available by linking to
LibXC [18]. DFT+U [5] is available for treating localized electrons. Pair
potential dispersion corrections [10] are available for including van der Waals
interactions. JDFTx supports several formats of norm-conserving and ultrasoft
pseudopotentials and comes pre-installed with an opens-ource library for each.
With truncated Coulomb interactions [27], JDFTx enables accurate calculations
of systems of any dimensionality from 0 to 3: molecules, wires, slabs/2D
materials and bulk.

WWW: http://jdftx.org/