Loading [MathJax]/extensions/TeX/boldsymbol.js

 

 

 

Computation of ratios

Computing the ratios discussed above requires that we maintain the inverse of the Slater matrix evaluated at the current position. Each time a trial position is accepted, the row number i of the Slater matrix changes and updating its inverse has to be carried out. Getting the inverse of an N \times N matrix by Gaussian elimination has a complexity of order of \mathcal{O}(N^3) operations, a luxury that we cannot afford for each time a particle move is accepted. We will use the expression

\begin{equation*} \tag{8} d^{-1}_{kj}(\mathbf{x^{new}}) = \left\{\begin{array}{l l} d^{-1}_{kj}(\mathbf{x^{old}}) - \frac{d^{-1}_{ki}(\mathbf{x^{old}})}{R} \sum_{l=1}^{N} d_{il}(\mathbf{x^{new}}) d^{-1}_{lj}(\mathbf{x^{old}}) & \mbox{if $j \neq i$}\nonumber \\ \\ \frac{d^{-1}_{ki}(\mathbf{x^{old}})}{R} \sum_{l=1}^{N} d_{il}(\mathbf{x^{old}}) d^{-1}_{lj}(\mathbf{x^{old}}) & \mbox{if $j=i$} \end{array} \right. \end{equation*}