Large scale and linear scaling DFT with the CONQUEST code

Area of Science:

• Computational physics and chemistry
• Materials science
• Quantum mechanics

Background:

• Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
• Simulating large atomic systems requires computationally efficient algorithms.
• The conquest code is designed for large-scale electronic structure calculations.

Purpose of the Study:

• To detail the theory and implementation of the conquest code for large-scale DFT.
• To highlight the code's parallel scaling capabilities.
• To showcase recent applications and developments.

Main Methods:

• Linear scaling and diagonalization algorithms for electronic structure.
• Density matrix representation and ground state search.
• Implementation of molecular dynamics with linear scaling.

Main Results:

• Demonstration of excellent parallel scaling for DFT calculations.
• Application of the code to systems with thousands to millions of atoms.
• Successful implementation of linear scaling molecular dynamics.

Conclusions:

• The conquest code provides an efficient and scalable solution for large-scale DFT.
• Its performance enables the study of complex materials and systems.
• Ongoing developments continue to expand its capabilities and applications.