An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory

Understand

All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks.

• In the model formulations, both nonlinear eigenvalue problem and total energy minimization problem pursue orthogonal solutions.
• Most existing algorithms for solving these two models invoke orthogonalization process either explicitly or implicitly in each iteration.
• Their efficiency suffers from this process in view of its cubic complexity and low parallel scalability in terms of the number of electrons for large scale systems.