A conjugate gradient method for electronic structure calculations
  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. 
Xiaoying Dai, Zhuang Liu, Liwei Zhang, Aihui Zhou
math.NA