A conjugate gradient method for electronic structure calculations
It addresses the need for efficient algorithms in electronic structure calculations, though the improvements appear incremental.
The paper proposes a conjugate gradient method with a Hessian-based step size strategy for computing ground state energies in atomic and molecular systems, demonstrating local convergence and efficiency through numerical experiments.
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground state energy of atomic and molecular systems. Under some mild assumptions, we prove that our algorithms converge locally. It is shown by our numerical experiments that the conjugate gradient method is efficient.