Yang, C.Noid, D.W.Sumpter, B.G.Sorensen, D.C.Tuzun, R.E.2018-06-182018-06-182001-02Yang, C., Noid, D.W., Sumpter, B.G., et al.. "An Efficient Algorithm for Calculating the Heat Capacity of a Large-scale Molecular System." (2001) <a href="https://hdl.handle.net/1911/101965">https://hdl.handle.net/1911/101965</a>.https://hdl.handle.net/1911/101965We 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 abscissas 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 at least a hundred times faster than the earlier apporach that is based on esitimating the density of states and integrating with a simple quadrature formula.11 ppengTechnical reportTR01-02