This project focuses on implementing newly developed numerical methods and software engineering approaches into widely used computer codes used in biology, chemistry, materials science and engineering, physics, chemical and mechanical engineering and many other science and engineering fields. GAMESS (General Atomic and Molecular Electronic Structure System) is the most broadly used highly scalable computational chemistry program with more than 100,000 users worldwide. NWChem is likewise a very popular computational chemistry code, as are MPQC (Massively Parallel Quantum Chemistry) and AIMS (Ab Initio Multiple Spawning). All of these codes are distributed at no cost via the Web. While these codes have all been developed by computational chemists, they impact a multitude of disciplines in science and engineering.
The new software is highly scalable, thereby enabling the study of fundamentally critical problems, including the structure of liquids (water among them), the formation of atmospheric aerosols, heterogeneous catalysis, and photochemistry and photobiology. In addition, the new software is implemented so as to take advantage of new hardware such as the graphical processing units (GPU). Three of the principal investigators (Gordon , Martinez , Windus ) are among the world leaders in such developments.
Links to software homepages:
GAMESS
NWChem
MPQC
AIMS
