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An Efficient Algorithm for Calculating the Heat Capacity of a Large‐Scale Molecular System
Author(s) -
Yang Chao,
Noid Donald W.,
Sumpter Bobby G.,
Sorensen Danny C.,
Tuzun Robert E.
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20011001)10:8<756::aid-mats756>3.0.co;2-e
Subject(s) - scale (ratio) , heat capacity , statistical physics , algorithm , computer science , materials science , thermodynamics , physics , quantum mechanics
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 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 approach that is based on estimating the density of states and integrating with a simple quadrature formula.