Thrust I - Theory
The focus 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, such as the prediction of properties of materials from given structures, and the inverse design where the prediction of structures with desired properties.
SENIOR INVESTIGATORS
Gustavo Scuseria, Thrust leader
Rice University, Department of Chemistry and Physics
Computational quantum chemistry
Contributions to the Gaussian suite of programs, a popular software package for quantum chemistry calculations
John Perdew, CCDM Director
Temple University, Department of Physics and Chemistry
Density-functional theory of electronic structure
Materials theory
Quantum chemistry
Adrienn Ruzsinszky, Senior Investigator
Temple University, Department of Physics
Many-body electron theory, density functional theory
Computational materials science
Weitao Yang, Senior Investigator
Duke University, Department of Chemistry and Physics
Theoretical and computational methods in electronic structure
Linear scaling and multiscale approaches, design of molecules/materials