Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis

Area of Science:

• Computational physics
• Materials science
• Quantum chemistry

Background:

• Density functional theory (DFT) is a key method for electronic structure calculations.
• C60 buckyballs exhibit high icosahedral (Ih) symmetry.
• Efficient computational methods are crucial for complex material modeling.

Purpose of the Study:

• To develop a highly efficient DFT computation method for C60 buckyballs.
• To leverage the icosahedral symmetry of C60 for computational gains.
• To enable faster modeling of optical and transport properties in fullerene-based quantum devices.

Main Methods:

• Developed a DFT approach utilizing fully symmetrized basis functions.
• Exploited the 120 symmetry operations of the icosahedral (Ih) point group.
• Compared performance against conventional three-dimensional plane-wave methods.

Main Results:

• The new method is significantly more efficient than conventional DFT approaches.
• Calculations of optical transitions are over an order of magnitude faster.
• Demonstrated superior performance compared to existing DFT packages.

Conclusions:

• The developed method offers substantial computational efficiency for C60.
• This approach facilitates convenient modeling of quantum devices incorporating buckyballs.
• The methodology is adaptable for other fullerene-like materials.