First Principles Workshop

An introduction and hands-on tutorials with Quantum ESPRESSO

@Department of Physics, Tohoku University


Today’s most popular method for calculating the electronic structures of atoms, molecules, and solids is based on first principles density functional theory (DFT) calculation. This method is based on the solution of the Schrödinger equation for the electrons, without any empirical inputs, and thus it allows us for accurately describing the mechanical, physical, and chemical properties of materials. Quantum ESPRESSO (QE) is currently recognized to be one of the most widely used packages for the DFT calculations, and it has been under continuous development since many years, thanks to its open-source and great community support.

The aim of this workshop is to bring together graduate students and young scientists working with QE, as well as general people with interest in QE. The workshop will cover basic concepts and recent advances and developments of QE, including geometry optimizations, band structure, linear-response theory and phonons, transport, and thermoelectric power of some materials, including graphene and carbon nanotubes.

What we will learn in the workshop:

Quantum ESPRESSO (QE): 
Structural Optimization, Electronic Structures, Phonon Dispersions.

Quantum Transport, Thermoelectric.

Electronic Excitations.

Big Data:
Database of 1,059,438 material compounds (including data file for QE).

Goal and significance:

  • Participants can do the DFT calculation by their own inputs and understand the fundamentals of the physical properties of some materials based on the DFT calculation. 
  • Expanding and consolidating a community of researchers who are working with QE.

For Participants
We will lend you a USB 64G including Linux live, QE, Wannier90, Yambo packages, lectures and related materials. However, you should bring your laptop. If you do not have a laptop, please contact us for assistance.

Date & Time

Friday, February 26, 2016

9:30 a.m. to 3:00 p.m.


Room 721 & 745, H-03 (Science Complex B),

Department of Physics, Tohoku University

6-3, Aoba, Aramaki, Aoba-ku, Sendai, 980-8578, Japan

Tohoku University Aobayama Campus


All the participants are kindly requested to make the registration of the workshop by Feb. 20, 2016.

Please access the registration web site at

and fill the online registration form.

No registration fee will be charged.

The workshop is totally free.

9:30 - 10:00

 Room 721 
and 745
10:00 - 10:15

Welcome Message
 Room 721 
and 745
10:15 - 10:45
Introduction to Computer System and DFT package

and 745

10:45 - 12:00 

Hands-on tutorial #1: Ground-state calculations and Structural optimization.

and 745

12:00 - 13:30


13:30 - 14:30 

Hands-on tutorial #2: Charge density, Band structure, Density of states and Phonon dispersions 


and 745

14:30 - 15:00

Additional tutorial: Transport properties and Thermoelectricity using Wannier90 code


and 745



 Room 721 
and 745

Registration form

Thank you for your interest in joining this workshop. We are sorry that, due to a large number of applications, we have closed this registration form by Feb. 19th. Nevertheless, for those who cannot attend the workshop directly on Feb. 26, we will later provide the materials available for download in this website. For those who have been successfully registered and confirmed by our e-mail, we are looking forward to seeing you on Feb. 26.