Title: JDFTx: software for joint density-functional theory,
Abstract: 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 theories, models and
algorithms. Using an algebraic formulation as an abstraction layer, compact
C++11 code automatically performs well on diverse hardware including GPUs. This
code hosts the development of joint density-functional theory (JDFT) that
combines electronic DFT with classical DFT and continuum models of liquids for
first-principles calculations of solvated and electrochemical systems. In
addition, the modular nature of the code makes it easy to extend and interface
with, facilitating the development of multi-scale toolkits that connect to ab
initio calculations, e.g. photo-excited carrier dynamics combining electron and
phonon calculations with electromagnetic simulations.