Restricted Research - Award List, Note/Discussion Page

Fiscal Year: 2021

143  University of North Texas  (84439)

Principal Investigator: Andreussi,Oliviero

Total Amount of Contract, Award, or Gift (Annual before 2011): $ 3,582

Exceeds $250,000 (Is it flagged?): No

Start and End Dates: - 10/31/21

Restricted Research: YES

Academic Discipline: Physics

Department, Center, School, or Institute: College of Science

Title of Contract, Award, or Gift: Environ and eQE: Modelling Complex Environments in Quantum Espresso

Name of Granting or Contracting Agency/Entity: Psi-K


Program Title: N/A


1.3.2 (SAM); The proposed tutorial is open to experienced and beginner modelers. We will train the participants on how to use QE for a variety of applications related to materials science. The focus is on the simulation of molecular species, metal electrodes, interfaces and semiconductor photoelectrodes under electrochemical working conditions using continuum models, density embedding, and hybrid models. URLs:;; The tutorial will follow the well-established format adopted in previous Quantum-Espresso workshops. It will contain brief overviews of the theory behind the codes, followed by tutorials and hands-on activities as well as consultations with the tutors on ongoing modeling projects to better and more efficiently use QE. The instructors will be mainly the two organizers as well as a selection of EU and US scientists working at the forefront of continuum models and embedding methods. The scientists will give one-hour lectures on continuum models and embedding focusing on the potential far reach and latest developments of the methods.

Discussion: No discussion notes


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