jdftx

Software for joint density functional theory in chemistry

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.