Quantum Monte Carlo for Ab Initio calculations of energy‐relevant materials

摘要: Humanity faces one of its greatest challenges in the move from fossil-fuel based energy sources to alternative that do not produce greenhouse gases. New materials design is an important facet overall solution, since designed have potential increase efficiency areas ranging solar electricity generation storage and distribution technologies. In context, it vital be able predict properties basic physical principles. While traditional electronic structure techniques such as ubiquitous density functional theory (DFT) are very this goal, there many cases where current implementations DFT fail a design-important way. Among other solutions, quantum Monte Carlo emerged practical way obtain predictive power for challenging materials. This perspective highlights some recent advances field, concentrating particular on effect methods will our challenge. © 2013 Wiley Periodicals, Inc.