Incremental solver for orbital-free density functional theory.

Area of Science:

• Computational Physics
• Quantum Chemistry
• Materials Science

Background:

• First-principle calculations are computationally intensive, limiting their application.
• Density functional theory (DFT) methods, especially orbital-free DFT (OF-DFT), offer a computationally cheaper alternative.
• Accelerating OF-DFT is crucial for large-scale simulations.

Purpose of the Study:

• To develop a novel algorithm for accelerating orbital-free density functional theory (OF-DFT) calculations.
• To improve the efficiency of particle simulations within the OF-DFT framework.
• To reduce the computational cost associated with first-principle calculations.

Main Methods:

• Introduction of a new algorithm for OF-DFT calculations.
• Implementation of computational effort focusing on critical regions of particle systems.
• Integration with adaptively restrained particle simulations (ARPS) for enhanced performance.

Main Results:

• Significant acceleration of particle simulations using the new OF-DFT algorithm.
• Demonstrated efficiency gains by concentrating computational resources strategically.
• Successful application within the ARPS framework.

Conclusions:

• The developed algorithm effectively speeds up OF-DFT calculations.
• Focusing computational effort enhances the efficiency of particle simulations.
• This approach offers a promising avenue for reducing the time complexity of first-principle simulations.