Two- and Three-Dimensional Nonlocal Density Functional Theory for Inhomogeneous Fluids: I. Algorithms and Parallelization

Two- and Three-Dimensional Nonlocal Dens

Two- and Three-Dimensional Nonlocal Density Functional Theory for Inhomogeneous Fluids: II. Solvated Polymers as a Benchmark Problem

✍ Laura J. Douglas Frink; Andrew G. Salinger 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 307 KB

In a previous companion paper, we presented the details of our algorithms for performing nonlocal density functional theory calculations in complex two-and three-dimensional geometries. We discussed scaling and parallelization, but did not discuss other issues of performance. In this paper, we detai