Welcome to The Workshop

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Presentation transcript:

Welcome to The Workshop First Principles Workshop An introduction and hands-on tutorial with the Quantum ESPRESSO Welcome to The Workshop R. Saito group

What is DFT? Quantum ESPRESSO is one of the most-popular and An approach to calculate the (ground state) properties of many-electron systems from first-principles Features: Ab initio / first-principles / no empirical information Quantum mechanical and Numerical Predictive capability Very accurate for most materials (errors typically < few %) Quantum ESPRESSO is one of the most-popular and open-source DFT packages

Today’s Schedule and Goal 10:15 – 10:45 = Introduction to Computer System and DFT package Participants can run basic Quantum Espresso program. 10:15 – 12:00 = Hands-on tutorial #1 Participants can show total energy and lattice constant of Si and Graphene. 12:00 – 13:30 = Lunch break 13:30 – 14:30 = Hands-on tutorial #2 Participants can show charge density, energy bands, DOS of Si and Graphene. 14:30 – 14:45 = Extra Tutorial Participants obtain extra information (practice can be done at home) 14:45 – 15:00 = Closing Let’s enjoy Quantum ESPRESSO!