Implementation of computer graphics aimed at scientific visualization
Graphical representations of molecular structures are an important adjunct to simulations of matter at the atomic scale and have exerted a very important influence in computer-aided modelling. The computer graphics is not only useful in specifying and examining chemical structures—nowadays it is possible to study with density-functional-theory complex systems containing up to a few hundreds in-equivalent atoms—but, furthermore, it is an indispensable tool in analysing computed data and facilitates interpretation of results. In this context the XCrySDen program (http://www.xcrysden.org/) has been developed. XCrySDen is a crystalline- and molecular-structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.
