How to compute the derivates of the Slater determinant

Thus, to calculate all the derivatives of the Slater determinant, we only need the derivatives of the single particle wave functions (\( \vec\nabla_i \phi_j(\mathbf{r}_i) \) and \( \nabla^2_i \phi_j(\mathbf{r}_i) \)) and the elements of the corresponding inverse Slater matrix (\( \hat{D}^{-1}(\mathbf{r}_i) \)). A calculation of a single derivative is by the above result an \( O(N) \) operation. Since there are \( d\cdot N \) derivatives, the time scaling of the total evaluation becomes \( O(d\cdot N^2) \). With an \( O(N^2) \) updating algorithm for the inverse matrix, the total scaling is no worse, which is far better than the brute force approach yielding \( O(d\cdot N^4) \).

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.