JDFTx: software for joint density-functional theory.

Area of Science:

• Computational Physics
• Materials Science
• Quantum Chemistry

Background:

• Density-functional theory (DFT) is crucial for predicting atomic-scale properties.
• Advancements are needed for novel materials, properties, and multi-scale modeling.

Purpose of the Study:

• Introduce JDFTx, an open-source electronic DFT software.
• Facilitate rapid development of new theories, models, and algorithms.
• Enable joint density-functional theory (JDFT) for complex systems.

Main Methods:

• Utilizes an algebraic formulation for abstraction and efficient C++11 implementation.
• Optimized for diverse hardware, including Graphics Processing Units (GPUs).
• Modular design allows for easy extension and interfacing with other computational tools.

Main Results:

• JDFTx supports the development of JDFT, combining electronic DFT with classical DFT and continuum models.
• Enables first-principles calculations for solvated and electrochemical systems.
• Facilitates multi-scale toolkits, connecting ab initio calculations with phenomena like photo-excited carrier dynamics.

Conclusions:

• JDFTx provides a flexible and high-performance platform for advancing computational materials science.
• Its architecture supports the integration of diverse theoretical approaches for multi-scale simulations.
• Accelerates research in areas from quantum chemistry to condensed matter physics.