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An Efficient Algorithm for Calculating the Heat Capacity of a Large‐Scale Molecular System

We present an efficient algorithm for computing the heat capacity of a large-scale molecular system. The new algorithm is based on a special Gaussian quadrature whose knots and weights are obtained by a simple Lanczos iteration. Our numerical results have indicated that this new computational scheme is quite accurate. We have also shown that this method is considerably faster than the earlier approach that is based on estimating the density of states and integrating with a simple quadrature formula.