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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 4399 times.
    Public Published
  • Med 000005087

    Prof. Walter Kohn

    Nearsightedness of Electronic Matter - Revisited (Part 2)

    Watched 4415 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 4519 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4362 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4408 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan

    DFT in practice: Some "Fundae"

    Watched 4423 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 4484 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 4489 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 4485 times.
    Public Published
  • Med 000005087

    Shobhana Narasimhan

    Forces: Calculating Them and Using Them

    Watched 4487 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Stress, Enthalpy and Variable Cell Optimization (Part 1)

    Watched 4434 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Stress, Enthalpy and Variable Cell Optimization (Part 2)

    Watched 4383 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

    Rare Events and Nudged Elastic Band

    Watched 4424 times.
    Public Published
  • Med 000005087

    Sadasivan Shankar

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

    Watched 4432 times.
    Public Published
  • Med 000005087

    Sadasivan Shankar

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

    Watched 4397 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4389 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4407 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4428 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4385 times.
    Public Published
  • Med 000005087

    Nicola Spaldin

    Using Density Functional Theory to Design New Materials

    Watched 4638 times.
    Public Published
  • Med 000005087

    Matteo Cococcioni

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

    Watched 4431 times.
    Public Published
  • Med 000005087

    Matteo Cococcioni

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

    Watched 4397 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4386 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4313 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4405 times.
    Public Published
  • Med 000005087

    Prof. Richard Martin

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

    Watched 4418 times.
    Public Published
  • Med 000005087

    Richard Martin

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

    Watched 4380 times.
    Public Published
  • Med 000005087

    Paolo Umari

    First-principles vibrational spectroscopies (Part 1)

    Watched 4388 times.
    Public Published
  • Med 000005087

    Paolo Umari

    First-principles vibrational spectroscopies (Part 2)

    Watched 4420 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

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

    Watched 4392 times.
    Public Published
  • Med 000005087

    Stefano de Gironcoli

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

    Watched 4430 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4908 times.
    Public Published
  • Med 000005087

    Andrea Dal Corso

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

    Watched 4846 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4940 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4844 times.
    Public Published
  • Med 000005087

    Stefano Baroni

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

    Watched 4848 times.
    Public Published
  • Med 000005087

    Paolo Umari

    Photoemission spectroscopy: GW calculations for large systems

    Watched 4854 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 4687 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 4682 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 4680 times.
    Public Published
  • Med 000005087

    Giulia Galli

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

    Watched 4674 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 1)

    Watched 4683 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 2)

    Watched 4675 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 3)

    Watched 4682 times.
    Public Published
  • Med 000005087

    François Gygi

    Car-Parrinello MD, Parallelization (Part 4)

    Watched 4673 times.
    Public Published
  • Med 000005087

    Davide Ceresoli

    Introduction to EPR spectroscopy

    Watched 4401 times.
    Public Published
  • Med 000005087

    Ari Seitsonen

    Introduction to NMR spectroscopy (Part 1)

    Watched 4419 times.
    Public Published
  • Med 000005087

    Ari Seitsonen

    Introduction to NMR spectroscopy (Part 2)

    Watched 4683 times.
    Public Published
  • Med 000005087

    Nicola Marzari

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

    Watched 4704 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 2)

    Watched 4690 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Fundamentals of Wannier functions (Part 3)

    Watched 4657 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Wannier practice (Part 1)

    Watched 4682 times.
    Public Published
  • Med 000005087

    Nicola Marzari

    Wannier practice (Part 2)

    Watched 4670 times.
    Public Published