JDFTx

JDFTx implements electronic density-functional theory (DFT) and joint density-functional theory (JDFT) for first-principles modeling of atomic-scale properties, solvated systems, and electrochemical processes.

Key Features:

• Algebraic formulation: Provides an abstraction layer that enables efficient execution of DFT algorithms on diverse hardware platforms, including GPUs.
• Joint density-functional theory (JDFT): Integrates electronic DFT with classical DFT and continuum models of liquids to model solvated and electrochemical systems.
• Modular architecture: Facilitates extension and interfacing with other computational tools for multi-scale coupling.
• Electron and phonon calculations: Supports electron and phonon computations and their combination with electromagnetic simulations and photo-excited carrier dynamics.
• Algorithm and method development: Enables implementation and testing of new theoretical models and algorithms for predicting atomic-scale properties from first principles.

Scientific Applications:

• Solvated systems and electrochemistry: First-principles modeling of solvated systems and electrochemical processes using JDFT.
• Materials property prediction: Prediction of atomic-scale properties of novel classes of materials from first principles.
• Multi-scale modeling: Coupling ab initio electron and phonon calculations with electromagnetic simulations to study nanoscale and mesoscale material behavior.
• Photo-excited carrier dynamics: Simulation of photo-excited carrier dynamics in materials when combined with electromagnetic simulations.

Methodology:

Performs electronic DFT computations and implements JDFT by coupling electronic DFT with classical DFT and continuum liquid models; employs an algebraic formulation for hardware-agnostic execution including GPUs and supports electron/phonon calculations and coupling to electromagnetic simulations.