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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 7336 times.
    Public Published
  • Med 000005087

    Prof. Walter Kohn

    Nearsightedness of Electronic Matter - Revisited (Part 2)

    Watched 7200 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 7372 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7186 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7187 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan

    DFT in practice: Some "Fundae"

    Watched 7238 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 7357 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 7344 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 7350 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan

    Forces: Calculating Them and Using Them

    Watched 7356 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Stress, Enthalpy and Variable Cell Optimization (Part 1)

    Watched 7348 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Stress, Enthalpy and Variable Cell Optimization (Part 2)

    Watched 7157 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Rare Events and Nudged Elastic Band

    Watched 7234 times.
    Public Published
  • Med 000005087

    Sadasivan Shankar

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

    Watched 7246 times.
    Public Published
  • Med 000005087

    Sadasivan Shankar

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

    Watched 7269 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7166 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7188 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7246 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7226 times.
    Public Published
  • Med 000005087

    Nicola Spaldin

    Using Density Functional Theory to Design New Materials

    Watched 7452 times.
    Public Published
  • Med 000005087

    Matteo Cococcioni

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

    Watched 7357 times.
    Public Published
  • Med 000005087

    Matteo Cococcioni

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

    Watched 7150 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7171 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7124 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7184 times.
    Public Published
  • Med 000005087

    Prof. Richard Martin

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

    Watched 7210 times.
    Public Published
  • Med 000005087

    Richard Martin

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

    Watched 7128 times.
    Public Published
  • Med 000005087

    Paolo Umari

    First-principles vibrational spectroscopies (Part 1)

    Watched 7166 times.
    Public Published
  • Med 000005087

    Paolo Umari

    First-principles vibrational spectroscopies (Part 2)

    Watched 7356 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

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

    Watched 7168 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

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

    Watched 7244 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7901 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 7832 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7928 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7829 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 7831 times.
    Public Published
  • Med 000005087

    Paolo Umari

    Photoemission spectroscopy: GW calculations for large systems

    Watched 7838 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 7597 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 7600 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 7590 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 7591 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 1)

    Watched 7593 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 2)

    Watched 7576 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 3)

    Watched 7592 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 4)

    Watched 7591 times.
    Public Published
  • Med 000005087

    Davide Ceresoli

    Introduction to EPR spectroscopy

    Watched 7209 times.
    Public Published
  • Med 000005087

    Ari Seitsonen

    Introduction to NMR spectroscopy (Part 1)

    Watched 7231 times.
    Public Published
  • Med 000005087

    Ari Seitsonen

    Introduction to NMR spectroscopy (Part 2)

    Watched 7603 times.
    Public Published
  • Med 000005087

    Nicola Marzari

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

    Watched 7615 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 2)

    Watched 7593 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 3)

    Watched 7558 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Wannier practice (Part 1)

    Watched 7593 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Wannier practice (Part 2)

    Watched 7573 times.
    Public Published