Density functional theory across chemistry, physics and biology

Area of Science:

• Computational quantum chemistry
• Materials science
• Condensed matter physics

Background:

• Density functional theory (DFT) has become a major computational tool.
• This Theme Issue commemorates the 50th anniversary of the Hohenberg-Kohn theorems.
• Modern DFT research builds upon these foundational principles.

Discussion:

• Reviews selected aspects of contemporary DFT research.
• Highlights key advancements and persistent challenges.
• Focuses on providing a representative overview rather than exhaustive coverage.

Key Insights:

• DFT's evolution into a central methodology in quantum chemistry.
• The enduring impact of the Hohenberg-Kohn theorems.
• Current frontiers and limitations in DFT applications.

Outlook:

• Future directions in DFT development.
• Potential for new theoretical and computational breakthroughs.
• Expanding the scope and accuracy of DFT methods.