Coupling of i-PI and ONETEP codes to enable large/petaScale simulations for first principles modeling of both electrons and nuclei for thousands of atoms

Students: 

Elliot Menkah

Objectives: Interfacing ONETEP with i-PI (python code) codes; Modularizing Path-Intergral MD calculation in ONETEP and Enabling Path-Integral calculations at Peta-scale