BDF: A relativistic electronic structure program package

Area of Science:

• Quantum Chemistry
• Computational Physics
• Materials Science

Background:

• The Beijing Density Functional (BDF) program package is a versatile platform for theoretical and methodological advancements.
• It specializes in relativistic quantum chemical methods crucial for studying atoms, molecules, and solids with heavy elements.

Purpose of the Study:

• To present the comprehensive capabilities of the BDF program package.
• To highlight its advanced features in relativistic quantum chemistry and wave function-based methods.

Main Methods:

• Relativistic quantum chemical methods, including various Hamiltonians combined with density functional theory (DFT).
• Time-dependent and static density functional linear response theories for excited states and properties.
• Wave function-based correlation methods such as multireference configuration interaction and coupled-cluster for strongly correlated systems.

Main Results:

• BDF supports a wide spectrum of relativistic Hamiltonians and DFT combinations for ground and excited electronic states.
• It incorporates advanced wave function methods for strongly correlated electron systems.
• Includes unique features like maximum occupation method for excited states and efficient orbital localization.

Conclusions:

• The BDF package is a powerful and comprehensive tool for advanced electronic structure calculations.
• It facilitates research in relativistic quantum chemistry, strongly correlated systems, and materials science.