Free energy functions in the extended RISM approximation
Free energy functions in the extended RISM approximation
复制标题
扩展 RISM 近似中的自由能函数
DOI：
10.1080/00268978500101591
复制
发表时间：
1985
影响因子：
1.7
通讯作者：
D. Chandler
中科院分区：
文献类型：
--
作者：
S. J. Singer;D. Chandler
结果表明，自由能与扩展RISM积分方程的解决方案，可以得到封闭的形式，从而避免了数值耦合参数积分的必要性。此外，还推导了相应的变分原理，为求解扩展RISM积分方程的有效算法提供了基础。
It is shown that the free energies associated with the solutions of extended RISM integral equations can be obtained in closed form thus avoiding the necessity of numerical coupling parameter integrations. In addition, variational principles are deduced which provide a basis for efficient algorithms to solve extended RISM integral equations.