Modular and Interoperable Software for Chemical Physics

Reusable and interoperable software modules are revolutionizing software development in chemical physics. Self-contained codes that replicate features lead to enormous duplication of effort and difficulty in adapting to changing theoretical methods and computer hardware. Thus, developers are increasingly using a “divide and conquer” approach, where experts in sub-domains provide small well-defined software solutions for particular tasks. In tandem, researchers are making programs more interoperable to allow features of multiple programs to be applied to a problem. This Special Topic issue of JCP celebrates such software. Papers should describe software that is currently available, and its theoretical basis, software design philosophy, and algorithmic or numerical details. Discussion of the licensing, maintenance strategies, and distribution mechanisms is encouraged. Descriptions of stand-alone packages or general tools without a clearly demonstrated applicability to chemical physics are not suitable for this issue.

Guest Editors: Lori Burns, Devin Matthews, Emilio Artacho, with JCP Editors David Sherrill and Michele Ceriotti.