JDFTx: software for joint density-functional theory

TL;DR

JDFTx is an open-source, flexible DFT software platform that supports rapid development of new theories, including joint density-functional theory, and is optimized for diverse hardware including GPUs.

Contribution

It introduces a modular, algebraic formulation-based DFT software that simplifies development and extension of electronic and joint density-functional theories.

Findings

Supports diverse hardware including GPUs

Facilitates development of joint DFT for solvated systems

Enables multi-scale modeling and interfacing with other tools

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.