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. 


Gustavo ScuseriaThrust 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

Research Summary

John Perdew, CCDM Director
Temple University, Department of Physics and Chemistry

  • Density-functional theory of electronic structure

  • Materials theory

  • Quantum chemistry

Research Summary

Adrienn Ruzsinszky, Senior Investigator
Temple University, Department of Physics

  • Many-body electron theory, density functional theory

  • Computational materials science

Weitao YangSenior Investigator
Duke University, Department of Chemistry and Physics

  • Theoretical and computational methods in electronic structure

  • Linear scaling and multiscale approaches, design of molecules/materials

Research Summary