Density functional theory for strongly-interacting electrons: perspectives for physics and chemistry

Area of Science:

• * Computational Physics and Chemistry
• * Quantum Mechanics
• * Materials Science

Background:

• * Electronic Density Functional Theory (DFT) is vital across scientific disciplines, but standard methods face limitations.
• * Recent breakthroughs have revealed the mathematical structure of DFT's strong-interaction limit, providing exact information.
• * Problematic situations for conventional Kohn-Sham DFT necessitate advanced theoretical frameworks.

Purpose of the Study:

• * To explore the application of exact information from the strong-interaction limit of DFT.
• * To address limitations of standard Kohn-Sham DFT in specific scientific contexts.
• * To propose novel DFT calculation frameworks and functional improvements.

Main Methods:

• * Developing a new non-conventional DFT framework using a strong-interacting reference system.
• * Integrating exact strong-interaction limit treatments into approximate exchange-correlation energy functionals.
• * Analyzing the impact of these methods on problematic electronic structure calculations.

Main Results:

• * A new DFT framework is proposed for solid-state device applications, utilizing a strong-interacting reference.
• * Approximate functionals are enhanced for chemical applications, accurately describing bond breaking.
• * Improved accuracy and broader applicability of DFT are demonstrated for challenging systems.

Conclusions:

• * The strong-interaction limit offers a powerful tool to overcome standard DFT limitations.
• * Novel DFT approaches enhance accuracy in materials science and chemical applications.
• * This work paves the way for more reliable electronic structure calculations.