Chuev Gennady N, Fedorov Maxim V
Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow Region, 142290, Russia.
J Comput Chem. 2004 Aug;25(11):1369-77. doi: 10.1002/jcc.20068.
A new efficient method is developed for solving integral equations based on the reference interaction site model (RISM) of molecular liquids. The method proposes the expansion of site-site correlation functions into the wavelet series and further calculations of the approximating coefficients. To solve the integral equations we have applied the hybrid scheme in which the coarse part of the solution is calculated by wavelets with the use of the Newton-Raphson procedure, while the fine part is evaluated by the direct iterations. The Coifman 2 basis set is employed for the wavelet treatment of the coarse solution. This wavelet basis set provides compact and accurate approximation of site-site correlation functions so that the number of basis functions and the amplitude of the fine part of solution decrease sufficiently with respect to those obtained by the conventional scheme. The efficiency of the method is tested by calculations of SPC/E model of water. The results indicated that the total CPU time to obtain solution by the proposed procedure reduces to 20% of that required for the conventional hybrid method.
基于分子液体的参考相互作用位点模型（RISM），开发了一种求解积分方程的高效新方法。该方法提出将位点 - 位点相关函数展开为小波级数，并进一步计算近似系数。为求解积分方程，我们应用了混合方案，其中解的粗粒度部分通过小波利用牛顿 - 拉夫逊方法计算，而精细部分通过直接迭代进行评估。Coifman 2基集用于粗粒度解的小波处理。该小波基集提供了位点 - 位点相关函数的紧凑且精确的近似，使得基函数的数量和解的精细部分的幅度相对于传统方案获得的结果充分减少。通过对水的SPC/E模型进行计算来测试该方法的效率。结果表明，通过所提出的程序获得解的总CPU时间减少到传统混合方法所需时间的20%。
