Research laboratories  LabEx ENS-ICFP  Philippe Meyer Institute  
 Research laboratories  LabEx ENS-ICFP  Philippe Meyer Institute
 
 
{ListeTraductions,#GET{ListeTraductions},#ARRAY{#LANG,#URL_ARTICLE}} {ListeTraductions,#GET{ListeTraductions},#ARRAY{#LANG,#URL_ARTICLE}}
The Department of Physics Research Education Outreach
 The Department of Physics  Research  Education  Outreach  Research laboratories  LabEx ENS-ICFP  Philippe Meyer Institute
Job Offers
  • Common Services
    • The Experimental Sciences Library @Contact Access Directory Webmail
     
    Undergraduate program 
    Program, courses and calendar 2022 - 2023  2022-2023 Timetable and calendar  Courses  Internships  Program, courses and calendar 2023 - 2024  2022-2023 Timetable and calendar  Courses  Internships  Program, courses and calendar 2021 - 2022  2021-2022 Timetable and calendar  Courses  Internships  Admissions  Recrutement sur concours  Recrutement sur dossier : Concours normalien étudiant  Contacts  Seminars  Seminars  2023-2024 FIP/ICFP seminar Program  Undergraduate program Intranet  Archives  Archives 2015-2016  Archives 2016-2017  Archives 2017-2018  Archives 2018-2019  Archives 2019-2020  Archives 2020-2021 
    ICFP Masters program 
    Why choose this program?  Program, courses and calendar Master ICFP 1st year (2023-2024)  2023-2024 Calendar and timetable   Courses  Internships  Program, courses and calendar Master ICFP 1st year (2022-2023)  2022-2023 Calendar and timetable   Courses  Internships  Program, courses and calendar Master ICFP 2nd year 2023-2024  First Semester  Second Semester   "Physics Now" Seminars 2019/2020  "Physics Now" Seminars 2020/2021  "Physics Now" Seminars 2021/2022  "Physics Now" Seminars 2023/2024  "Physics Now" Seminars 2022/2023  Internships  2023 2024 calendar  Program, courses and calendar Master ICFP 2nd year 2022-2023  First Semester  Second Semester   "Physics Now" Seminars 2019/2020  "Physics Now" Seminars 2020/2021  "Physics Now" Seminars 2021/2022  "Physics Now" Seminars 2022/2023  Internships  2022 2023 calendar  Admission and Language Requirements  How to apply  Information for students  Information for International Students  Fees and Scholarships  Careers  Master Intranet  Archives  Erreur ( A supprimer)  Program, courses and calendar Master ICFP 1st year (2021-2022)  Program, courses and calendar Master ICFP 1st year (2021-2022)  Program, courses and calendar Master ICFP 2nd year 2021-2022  Program, courses and calendar Master ICFP 2nd year 2020-2021  Program, courses and calendar Master ICFP 2nd year 2019-2020  Archives 2015-2016  Archives 2016-2017  Archives 2017-2018  Archives 2018-2019  Archives 2019-2020  Archives 2020-2021 
    Master Astronomie, Astrophysique et Ingénierie Spatiale 
    Master Macroscopic Physics 
    Master Quantum Engineering 
    The Doctoral School Physics in Ile de France (EDPIF - ED564)  Physics for all 
    Astrophysical Astronomy of Île-de-France (ED 127)  Agrégation de physique  ENS Diploma  Student handbooks  Contact us 

    Ab initio modeling of condensed matter: A Practical Introduction

    Quick links
    Undergraduate program 
    Program, courses and calendar 2022 - 2023  2022-2023 Timetable and calendar  Courses  Internships  Program, courses and calendar 2023 - 2024  2022-2023 Timetable and calendar  Courses  Internships  Program, courses and calendar 2021 - 2022  2021-2022 Timetable and calendar  Courses  Internships  Admissions  Recrutement sur concours  Recrutement sur dossier : Concours normalien étudiant  Contacts  Seminars  Seminars  2023-2024 FIP/ICFP seminar Program  Undergraduate program Intranet  Archives  Archives 2015-2016  Archives 2016-2017  Archives 2017-2018  Archives 2018-2019  Archives 2019-2020  Archives 2020-2021 
    ICFP Masters program 
    Why choose this program?  Program, courses and calendar Master ICFP 1st year (2023-2024)  2023-2024 Calendar and timetable   Courses  Internships  Program, courses and calendar Master ICFP 1st year (2022-2023)  2022-2023 Calendar and timetable   Courses  Internships  Program, courses and calendar Master ICFP 2nd year 2023-2024  First Semester  Second Semester   "Physics Now" Seminars 2019/2020  "Physics Now" Seminars 2020/2021  "Physics Now" Seminars 2021/2022  "Physics Now" Seminars 2023/2024  "Physics Now" Seminars 2022/2023  Internships  2023 2024 calendar  Program, courses and calendar Master ICFP 2nd year 2022-2023  First Semester  Second Semester   "Physics Now" Seminars 2019/2020  "Physics Now" Seminars 2020/2021  "Physics Now" Seminars 2021/2022  "Physics Now" Seminars 2022/2023  Internships  2022 2023 calendar  Admission and Language Requirements  How to apply  Information for students  Information for International Students  Fees and Scholarships  Careers  Master Intranet  Archives  Erreur ( A supprimer)  Program, courses and calendar Master ICFP 1st year (2021-2022)  Program, courses and calendar Master ICFP 1st year (2021-2022)  Program, courses and calendar Master ICFP 2nd year 2021-2022  Program, courses and calendar Master ICFP 2nd year 2020-2021  Program, courses and calendar Master ICFP 2nd year 2019-2020  Archives 2015-2016  Archives 2016-2017  Archives 2017-2018  Archives 2018-2019  Archives 2019-2020  Archives 2020-2021 
    Master Astronomie, Astrophysique et Ingénierie Spatiale 
    Master Macroscopic Physics 
    Master Quantum Engineering 
    The Doctoral School Physics in Ile de France (EDPIF - ED564)  Physics for all 
    Astrophysical Astronomy of Île-de-France (ED 127)  Agrégation de physique  ENS Diploma  Student handbooks  Contact us 

    Quick links

    Next student seminar :
    Access to the program

    Here you can find information about your internships:
    Experimental Internship - Undergraduate program
    Master ICFP first year Internship

    News : ICFP Research seminars
    November 14 - 18, 2022 :
    All information about the program

    Contact us - Student support and Graduate School office :
    Tél : 01 44 32 35 60
    enseignement@phys.ens.fr

    Quick links

    Next student seminar :
    Access to the program

    Here you can find information about your internships:
    Experimental Internship - Undergraduate program
    Master ICFP first year Internship

    News : ICFP Research seminars
    November 14 - 18, 2022 :
    All information about the program

    Contact us - Student support and Graduate School office :
    Tél : 01 44 32 35 60
    enseignement@phys.ens.fr

    Faculty: Jacek GONIAKOWSKI
    Tutor:
    Condensed Matter Physics: Option
    Macroscopic Physics and Complexity: Option
    Quantum Physics: Option
    Theoretical Physics: Option
    ECTS credits: 3
    Language of instruction: English
    Web site:

    Description

    Advances of theory and an increase of computational performances have contributed to a considerable democratization of ab initio modeling; several academic and commercial codes are available, their usage increases exponentially, and researchers become more and more aware of advantages of computational modeling. On the one hand, ab initio methods have become an essential tool for analysis and interpretation of experimental data. On the other hand, their predictive capacities make them an actual “computer experiment”, able to identify microscopic mechanisms underlying studied properties and phenomena.

    The proposed option is divided into three equal parts: lectures, practical exercises, and mini-projects. The lectures give a general overview of ab initio approaches, a short summary of the underlying approximations, and an illustration of their strengths and weaknesses for different types of applications. The practical exercises employ one of the most popular research ab initio software packages to construct computational models and to produce valid and well converged results. They prepare for the personal mini-projects, to be completed during the last three classes.

    The option is open to all; no background in programming is required.

    Contents

    1. Introduction : atomistic simulations in condensed matter;
    2. Ab initio methods : Hartree-Fock (HF) approximation and density functional theory (DFT) ;
    3. Typical “physicist” implementation: periodic boundary conditions, plane waves, pseudo-potentials;
    4. Principal DFT exchange and correlations functionals (LDA, GGA, hybrid), extensions beyond the standard DFT (DFT-D2, DFT+U, GW, TD-DFT);
    5. Ground state of a simple crystal: metal, semi-conductor, insulator :
      a- atomic structure: lattice and atomic relaxation, structural optimization, etc.;
      b- electronic structure: electron density, bands, density of states, charges, etc. ;
    6. Supercell technique: defective bulk crystal, surface, cluster, atom;
    7. Ab initio molecular dynamics and thermodynamics.

    Quick links

    Next student seminar :
    Access to the program

    Here you can find information about your internships:
    Experimental Internship - Undergraduate program
    Master ICFP first year Internship

    News : ICFP Research seminars
    November 14 - 18, 2022 :
    All information about the program

    Contact us - Student support and Graduate School office :
    Tél : 01 44 32 35 60
    enseignement@phys.ens.fr

     
     RECRUITMENT
    Job Offers
     DIRECT ACCESS
    Common Services The Experimental Sciences Library Intranet Informatique
     INFORMATION
    @Contact Access Directory Webmail
     INFO SITE
     Site Map Log in RSS 2.0 Legal Notice