Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic…

• NS
  National Science Foundation

  Awards: TG-DMR050028N, CAREER DMR-1056587, 1056587, CAREER, DMR-1056587
• UD
  U.S. Department of Energy

  Awards: DE-SC0001086, TG-DMR050028N
• OO
  Office of Science
• DO
  Division of Materials Research

  Award: DMR-1056587
• BE
  Basic Energy Sciences

  Award: DE-SC0001086