Remarks on Recursion versus Diagonalization and Exponentially Difficult Problems

Remarks on the use of the apparent surfa

Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges

✍ R. Cammi; J. Tomasi 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 761 KB

We present a formal and numerical comparison between the iterative and matrix-inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary