We present an iterative method to diagonalise large matrices. The basic idea
is the same as the conjugated gradient (CG) method, i.e, minimizing the
Rayleigh quotient via its gradient and avoiding reintroduce errors to the
directions of previous gradients. Each iteration step is to find lowest
eigenvector of the matrix in a subspace spanned by the current trial vector and
the corresponding gradient of the Rayleigh quotient, as well as some previous
trial vectors. The gradient, together with the previous trail vectors, play a
similar role of the conjugated gradient of the original CG algorithm. Our
numeric tests indicate that this method converges significantly faster than the
original CG method. And the computational cost of one iteration step is about
the same as the original CG method. It is suitably for first principle
calculations.Comment: 6 Pages, 2EPS figures. (To appear in Phys. Rev. E