An Efficient Algorithm for Calculating the Heat Capacity of a Large-scale Molecular System

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dc.contributor.authorYang, C.en_US
dc.contributor.authorNoid, D.W.en_US
dc.contributor.authorSumpter, B.G.en_US
dc.contributor.authorSorensen, D.C.en_US
dc.contributor.authorTuzun, R.E.en_US
dc.date.accessioned2018-06-18T17:48:42Zen_US
dc.date.available2018-06-18T17:48:42Zen_US
dc.date.issued2001-02en_US
dc.date.noteFebruary 2001en_US
dc.description.abstractWe 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.en_US
dc.format.extent11 ppen_US
dc.identifier.citationYang, 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>.en_US
dc.identifier.digitalTR01-02en_US
dc.identifier.urihttps://hdl.handle.net/1911/101965en_US
dc.language.isoengen_US
dc.titleAn Efficient Algorithm for Calculating the Heat Capacity of a Large-scale Molecular Systemen_US
dc.typeTechnical reporten_US
dc.type.dcmiTexten_US
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