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.

9 pages, 3 figures, 2 code listings

References in corpus (11)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Libxc: a library of exchange and correlation functionals for density functional theory
• Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry
• The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Experimental and ab initio ultrafast carrier dynamics in plasmonic nanoparticles
• Evaluating continuum solvation models for the electrode-electrolyte interface: challenges and strategies for improvement
• Joint density-functional theory for electronic structure of solvated systems
• Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
• Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

Cited by in corpus (2)

• First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
• Electrochemical Capacitance of CO-terminated Pt(111) is Dominated by CO-Solvent Gap