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MARVEL NCCR
Summer School on Materials Modeling from First Principles: Theory and Practice - UC Santa Barbara, Jul 2009

The school covers basic concepts and recent advances and developments. The former include ground-state calculations for isolated molecules and extended systems, pseudopotential theory and plane-wave basis sets, forces, stresses, and geometry and reaction-path optimizations, linear-response theory and phonons, and ab-initio molecular dynamics. Advanced techniques include first-principles vibrational (IR, Raman) and magnetic (EPR, NMR) spectroscopies, electron-phonon and phonon-phonon interactions, excited states (TDDFT and GW), DFT+U and non-collinear magnetism, Wannier functions and quantum transport.

Lectures

  • Med 000005087

    Prof. Walter Kohn

    Nearsightedness of Electronic Matter - Revisited (Part 1)

    Watched 6317 times.
    Public Published
  • Med 000005087

    Prof. Walter Kohn

    Nearsightedness of Electronic Matter - Revisited (Part 2)

    Watched 6311 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 1) (corrupted video, good audio)

    Watched 6391 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 2)

    Watched 6269 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 3)

    Watched 6301 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan

    DFT in practice: Some "Fundae"

    Watched 6327 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan (1), Gabriele Sclauzero (2), Brandon Wood (3)

    Postprocessing and visualization. Energy bands and equation of state of Si, Al, or the like. A few simple molecular applications. (Part 1)

    Watched 6424 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan (1), Gabriele Sclauzero (2), Brandon Wood (3)

    Postprocessing and visualization. Energy bands and equation of state of Si, Al, or the like. A few simple molecular applications (Part 2)

    Watched 6433 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan (1), Gabriele Sclauzero (2), Brandon Wood (3)

    Postprocessing and visualization. Energy bands and equation of state of Si, Al, or the like. A few simple molecular applications (part 3)

    Watched 6419 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan

    Forces: Calculating Them and Using Them

    Watched 6423 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Stress, Enthalpy and Variable Cell Optimization (Part 1)

    Watched 6335 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Stress, Enthalpy and Variable Cell Optimization (Part 2)

    Watched 6273 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Rare Events and Nudged Elastic Band

    Watched 6319 times.
    Public Published
  • Med 000005087

    Sadasivan Shankar

    Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective (Part 1)

    Watched 6333 times.
    Public Published
  • Med 000005087

    Sadasivan Shankar

    Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective (Part 2)

    Watched 6291 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 2)

    Watched 6281 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 3)

    Watched 6300 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Introduction to density functional perturbation theory for lattice dynamics (Part 1)

    Watched 6332 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Introduction to density functional perturbation theory for lattice dynamics (Part 2)

    Watched 6249 times.
    Public Published
  • Med 000005087

    Nicola Spaldin

    Using Density Functional Theory to Design New Materials

    Watched 6538 times.
    Public Published
  • Med 000005087

    Matteo Cococcioni

    Magnetism and correlation in open-shell systems (Part 1)

    Watched 6338 times.
    Public Published
  • Med 000005087

    Matteo Cococcioni

    Magnetism and correlation in open-shell systems (Part 2)

    Watched 6263 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 1)

    Watched 6282 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 2)

    Watched 6212 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 3)

    Watched 6298 times.
    Public Published
  • Med 000005087

    Prof. Richard Martin

    Electronic Structure from the top down: Starting from high temperature (Part 1)

    Watched 6300 times.
    Public Published
  • Med 000005087

    Richard Martin

    Electronic Structure from the top down: Starting from high temperature (Part 2)

    Watched 6242 times.
    Public Published
  • Med 000005087

    Paolo Umari

    First-principles vibrational spectroscopies (Part 1)

    Watched 6282 times.
    Public Published
  • Med 000005087

    Paolo Umari

    First-principles vibrational spectroscopies (Part 2)

    Watched 6349 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Electron-phonon interaction and phonon-phonon interaction (Part 1)

    Watched 6283 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Electron-phonon interaction and phonon-phonon interaction (Part 2)

    Watched 6336 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Pseudopotential generation and test by the ld1.x atomic code: an introduction (Part 1)

    Watched 6926 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

    Pseudopotential generation and test by the ld1.x atomic code: an introduction (Part 2)

    Watched 6859 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Density-functional perturbation theory goes time-dependent (Part 1)

    Watched 6955 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Density-functional perturbation theory goes time-dependent (Part 2)

    Watched 6857 times.
    Public Published
  • Med 000005087

    Stefano Baroni

    Density-functional perturbation theory goes time-dependent (Part 3)

    Watched 6859 times.
    Public Published
  • Med 000005087

    Paolo Umari

    Photoemission spectroscopy: GW calculations for large systems

    Watched 6865 times.
    Public Published
  • Med 000005087

    Giulia Galli

    Classical MD, Ensembles, Ab-initio MD (Part 1)

    Watched 6670 times.
    Public Published
  • Med 000005087

    Giulia Galli

    Classical MD, Ensembles, Ab-initio MD (Part 2)

    Watched 6660 times.
    Public Published
  • Med 000005087

    Giulia Galli

    Classical MD, Ensembles, Ab-initio MD (Part 3) (corrupted video, good audio)

    Watched 6664 times.
    Public Published
  • Med 000005087

    Giulia Galli

    Classical MD, Ensembles, Ab-initio MD (Part 4)

    Watched 6651 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 1)

    Watched 6667 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 2)

    Watched 6654 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 3)

    Watched 6666 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 4)

    Watched 6652 times.
    Public Published
  • Med 000005087

    Davide Ceresoli

    Introduction to EPR spectroscopy

    Watched 6300 times.
    Public Published
  • Med 000005087

    Ari Seitsonen

    Introduction to NMR spectroscopy (Part 1)

    Watched 6323 times.
    Public Published
  • Med 000005087

    Ari Seitsonen

    Introduction to NMR spectroscopy (Part 2)

    Watched 6661 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 1) (corrupted video, good audio)

    Watched 6690 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 2)

    Watched 6671 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 3)

    Watched 6637 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Wannier practice (Part 1)

    Watched 6667 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Wannier practice (Part 2)

    Watched 6650 times.
    Public Published