The objective of Thrust I is the development of theoretical and computational methods to make computational design of materials more reliable and efficient. Theoretical advances will include improved density functionals, linear scaling methods, and quantum embedding methods. Two directions will be followed: the forward computation, i.e. the prediction of properties of materials from given structures & the inverse design where the prediction of structures with desired properties.
Gustavo Scuseria, Thrust leader Rice University, Dept. of Chemistry and Physics
computational quantum chemistry
contributions to the Gaussian suite of programs, a popular software package for quantum chemistry calculations