Thus, to calculate all the derivatives of the Slater determinant, we only need the derivatives of the single particle wave functions (→∇iϕj(ri) and ∇2iϕj(ri)) and the elements of the corresponding inverse Slater matrix (ˆD−1(ri)). A calculation of a single derivative is by the above result an O(N) operation. Since there are d⋅N derivatives, the time scaling of the total evaluation becomes O(d⋅N2). With an O(N2) updating algorithm for the inverse matrix, the total scaling is no worse, which is far better than the brute force approach yielding O(d⋅N4).
Important note: In most cases you end with closed form expressions for the single-particle wave functions. It is then useful to calculate the various derivatives and make separate functions for them.