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Summer School Quantum ESPRESSO - Santa Barbara 2009

Summer school on Materials Modeling from first principles: theory and practice, ICMR, University of California at Santa Barbara, July 19-31, 2009.

Nearsightedness of Electronic Matter - Revisited (Part 1) WATCH
Nearsightedness of Electronic Matter - Revisited (Part 1)
Prof. Walter Kohn
Date: July 19, 2009
Nearsightedness of Electronic Matter - Revisited (Part 2) WATCH
Nearsightedness of Electronic Matter - Revisited (Part 2)
Prof. Walter Kohn
Date: July 19, 2009
Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 1) WATCH
Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 1)
Prof. Stefano Baroni
Date: July 20, 2009
Description: (corrupted video, good audio)
Baroni slides
Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 2) WATCH
Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 2)
Prof. Stefano Baroni
Date: July 20, 2009
Baroni slides
Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 3) WATCH
Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts (Part 3)
Prof. Stefano Baroni
Date: July 20, 2009
Baroni slides
DFT in practice: Some "Fundae" WATCH
DFT in practice: Some "Fundae"
Prof. Shobhana Narasimhan
Date: July 20, 2009
DFT in practice: Some "Fundae"
Postprocessing and visualization. Energy bands and equation of state of Si, Al, or the like. A few simple molecular applications. WATCH
Postprocessing and visualization. Energy bands and equation of state of Si, Al, or the like. A few simple molecular applications.
Prof. Shobhana Narasimhan , Dr. Gabriele Sclauzero , Brandon Wood
Date: July 20, 2009
Exercises
First-Principles Studies and the Spectroscopic Properties of Carbon Nanostructures: Sheets, Tubes and Ribbons (Part 1) WATCH
First-Principles Studies and the Spectroscopic Properties of Carbon Nanostructures: Sheets, Tubes and Ribbons (Part 1)
Prof. Steven G. Louie
Date: July 20, 2009
First-Principles Studies and the Spectroscopic Properties of Carbon Nanostructures: Sheets, Tubes and Ribbons (Part 2) WATCH
First-Principles Studies and the Spectroscopic Properties of Carbon Nanostructures: Sheets, Tubes and Ribbons (Part 2)
Prof. Steven G. Louie
Date: July 20, 2009
Forces: Calculating Them and Using Them WATCH
Forces: Calculating Them and Using Them
Prof. Shobhana Narasimhan
Date: July 21, 2009
Slides
Stress, Enthalpy and Variable Cell Optimization (Part 1) WATCH
Stress, Enthalpy and Variable Cell Optimization (Part 1)
Prof. Stefano de Gironcoli
Date: July 21, 2009
Slides
Stress, Enthalpy and Variable Cell Optimization (Part 2) WATCH
Stress, Enthalpy and Variable Cell Optimization (Part 2)
Prof. Stefano de Gironcoli
Date: July 21, 2009
Slides
Rare Events and Nudged Elastic Band WATCH
Rare Events and Nudged Elastic Band
Prof. Stefano de Gironcoli
Date: July 21, 2009
Slides
Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective (Part 1) WATCH
Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective (Part 1)
Dr. Sadasivan Shankar
Date: July 21, 2009
Slides
Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective (Part 2) WATCH
Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective (Part 2)
Dr. Sadasivan Shankar
Date: July 21, 2009
Slides
Exercises: Applications to (clean/reconstructed) surfaces, molecules, adsorbates, vacancies
Exercises: Applications to (clean/reconstructed) surfaces, molecules, adsorbates, vacancies
Prof. Nicola Bonini
Date: July 21, 2009
Exercises
Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 1) WATCH
Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 1)
Prof. Stefano Baroni
Date: July 22, 2009
Slides
Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 2) WATCH
Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 2)
Prof. Stefano Baroni
Date: July 22, 2009
Slides
Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 3) WATCH
Density-functional perturbation theory: forces, response functions, phonons, and all that (Part 3)
Prof. Stefano Baroni
Date: July 22, 2009
Slides
Introduction to density functional perturbation theory for lattice dynamics (Part 1) WATCH
Introduction to density functional perturbation theory for lattice dynamics (Part 1)
Prof. Andrea Dal Corso
Date: July 22, 2009
Slides (Part 1) Slides (Part 2)
Introduction to density functional perturbation theory for lattice dynamics (Part 2) WATCH
Introduction to density functional perturbation theory for lattice dynamics (Part 2)
Prof. Andrea Dal Corso
Date: July 22, 2009
Slides (Part 1) Slides (Part 2)
Using Density Functional Theory to Design New Materials WATCH
Using Density Functional Theory to Design New Materials
Prof. Nicola Spaldin
Date: July 22, 2009
Exercises: Examples of phonon calculations with DFPT
Exercises: Examples of phonon calculations with DFPT
Prof. Nicola Bonini
Date: July 22, 2009
Exercises
Magnetism and correlation in open-shell systems (Part 1) WATCH
Magnetism and correlation in open-shell systems (Part 1)
Dr. Matteo Cococcioni
Date: July 23, 2009
Slides Examples / exercises
Magnetism and correlation in open-shell systems (Part 2) WATCH
Magnetism and correlation in open-shell systems (Part 2)
Dr. Matteo Cococcioni
Date: July 23, 2009
Slides Examples / exercises
Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 1) WATCH
Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 1)
Prof. Andrea Dal Corso
Date: July 23, 2009
Slides Examples / exercises
Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 2) WATCH
Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 2)
Prof. Andrea Dal Corso
Date: July 23, 2009
Slides Examples / exercises
Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 3) WATCH
Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO (Part 3)
Prof. Andrea Dal Corso
Date: July 23, 2009
Slides Examples / exercises
Electronic Structure from the top down: Starting from high temperature (Part 1) WATCH
Electronic Structure from the top down: Starting from high temperature (Part 1)
Prof. Richard Martin
Date: July 23, 2009
Slides
Electronic Structure from the top down: Starting from high temperature (Part 2) WATCH
Electronic Structure from the top down: Starting from high temperature (Part 2)
Prof. Richard Martin
Date: July 23, 2009
Slides
First-principles vibrational spectroscopies (Part 1) WATCH
First-principles vibrational spectroscopies (Part 1)
Prof. Paolo Umari
Date: July 24, 2009
Slides Exercises
First-principles vibrational spectroscopies (Part 2) WATCH
First-principles vibrational spectroscopies (Part 2)
Prof. Paolo Umari
Date: July 24, 2009
Slides Exercises
Electron-phonon interaction and phonon-phonon interaction (Part 1) WATCH
Electron-phonon interaction and phonon-phonon interaction (Part 1)
Prof. Stefano de Gironcoli
Date: July 24, 2009
Exercises: electron-phonon Exercises: phonon-phonon
Electron-phonon interaction and phonon-phonon interaction (Part 2) WATCH
Electron-phonon interaction and phonon-phonon interaction (Part 2)
Prof. Stefano de Gironcoli
Date: July 24, 2009
Exercises: electron-phonon Exercises: phonon-phonon
Pseudopotential generation and test by the ld1.x atomic code: an introduction (Part 1) WATCH
Pseudopotential generation and test by the ld1.x atomic code: an introduction (Part 1)
Prof. Andrea Dal Corso
Date: July 25, 2009
Slides Exercise (v1) Exercise (v2)
Pseudopotential generation and test by the ld1.x atomic code: an introduction (Part 2) WATCH
Pseudopotential generation and test by the ld1.x atomic code: an introduction (Part 2)
Prof. Andrea Dal Corso
Date: July 25, 2009
Slides Exercise (v1) Exercise (v2)
Density-functional perturbation theory goes time-dependent (Part 1) WATCH
Density-functional perturbation theory goes time-dependent (Part 1)
Prof. Stefano Baroni
Date: July 27, 2009
Slides
Density-functional perturbation theory goes time-dependent (Part 2) WATCH
Density-functional perturbation theory goes time-dependent (Part 2)
Prof. Stefano Baroni
Date: July 27, 2009
Slides
Density-functional perturbation theory goes time-dependent (Part 3) WATCH
Density-functional perturbation theory goes time-dependent (Part 3)
Prof. Stefano Baroni
Date: July 27, 2009
Slides
Photoemission spectroscopy: GW calculations for large systems WATCH
Photoemission spectroscopy: GW calculations for large systems
Prof. Paolo Umari
Date: July 27, 2009
Slides
Liouville-Lanczos calculation of the TDDFT spectrum of simple molecules
Liouville-Lanczos calculation of the TDDFT spectrum of simple molecules
Prof. Paolo Umari , Prof. Dario Rocca
Date: July 27, 2009
Slides Exercises
Classical MD, Ensembles, Ab-initio MD (Part 1) WATCH
Classical MD, Ensembles, Ab-initio MD (Part 1)
Prof. Giulia Galli
Date: July 28, 2009
Slides
Classical MD, Ensembles, Ab-initio MD (Part 2) WATCH
Classical MD, Ensembles, Ab-initio MD (Part 2)
Prof. Giulia Galli
Date: July 28, 2009
Slides
Classical MD, Ensembles, Ab-initio MD (Part 3) WATCH
Classical MD, Ensembles, Ab-initio MD (Part 3)
Prof. Giulia Galli
Date: July 28, 2009
Description: (corrupted video, good audio)
Slides
Classical MD, Ensembles, Ab-initio MD (Part 4) WATCH
Classical MD, Ensembles, Ab-initio MD (Part 4)
Prof. Giulia Galli
Date: July 28, 2009
Slides
Introduction to the Qbox code
Introduction to the Qbox code
Prof. François Gygi
Date: July 28, 2009
Slides Exercises (Part 1) Exercises (Part 2)
Car-Parrinello MD, Parallelization (Part 1) WATCH
Car-Parrinello MD, Parallelization (Part 1)
Prof. François Gygi
Date: July 29, 2009
Slides
Car-Parrinello MD, Parallelization (Part 2) WATCH
Car-Parrinello MD, Parallelization (Part 2)
Prof. François Gygi
Date: July 29, 2009
Slides
Car-Parrinello MD, Parallelization (Part 3) WATCH
Car-Parrinello MD, Parallelization (Part 3)
Prof. François Gygi
Date: July 29, 2009
Slides
Car-Parrinello MD, Parallelization (Part 4) WATCH
Car-Parrinello MD, Parallelization (Part 4)
Prof. François Gygi
Date: July 29, 2009
Slides
The GIPAW-NMR method (Part 1) WATCH
The GIPAW-NMR method (Part 1)
Dr. Ari Seitsonen
Date: July 30, 2009
Description: Introduction to NMR spectroscopy. Chemical shift, electric field gradients. How to analyze the results and compare to experiments. Implementation: GIPAW formalism and extension to solids.
Slides
The GIPAW-NMR method (Part 2) WATCH
The GIPAW-NMR method (Part 2)
Dr. Ari Seitsonen
Date: July 30, 2009
Description: Introduction to NMR spectroscopy. Chemical shift, electric field gradients. How to analyze the results and compare to experiments. Implementation: GIPAW formalism and extension to solids.
Slides
Ab-initio EPR spectroscopy WATCH
Ab-initio EPR spectroscopy
Dr. Davide Ceresoli
Date: July 30, 2009
Description: Introduction to EPR spectroscopy. The spin hamiltonian. Calculation of EPR parameters: g-tensor and hyperfine couplings. Examples. Converse approach to NMR and EPR spectroscopy. How to run the code, generation of GIPAW pseudopotentials, how to analyze the output.
Slides
Exercises: NMR and EPR lab
Exercises: NMR and EPR lab
Dr. Davide Ceresoli , Dr. Ari Seitsonen
Date: July 30, 2009
Description: Calculation of NMR spectra of heterocyclyc aromatic compounds. NMR for solids. Calculation of EPR spectra of small molecule radicals.
Exercises Instructions Results
Fundamentals of Wannier functions (Part 1) (corrupted video, good audio) WATCH
Fundamentals of Wannier functions (Part 1) (corrupted video, good audio)
Prof. Nicola Marzari
Date: July 31, 2009
Description: Reciprocal space expressions for the spread, maximal localization, Wannier functions of a composite manifold of bands. The case of metals, and disentanglement of submanifolds to be localized.
Slides
Fundamentals of Wannier functions (Part 2) WATCH
Fundamentals of Wannier functions (Part 2)
Prof. Nicola Marzari
Date: July 31, 2009
Description: Reciprocal space expressions for the spread, maximal localization, Wannier functions of a composite manifold of bands. The case of metals, and disentanglement of submanifolds to be localized.
Slides
Fundamentals of Wannier functions (Part 3) WATCH
Fundamentals of Wannier functions (Part 3)
Prof. Nicola Marzari
Date: July 31, 2009
Description: Reciprocal space expressions for the spread, maximal localization, Wannier functions of a composite manifold of bands. The case of metals, and disentanglement of submanifolds to be localized.
Slides
Wannier practice (Part 1) WATCH
Wannier practice (Part 1)
Prof. Nicola Marzari
Date: July 31, 2009
Description: Wannier functions and their relation with chemically intuitive concepts. Formal connection with the modern theory of polarization, and magnetization. Use of Wannier functions as accurate and efficient interpolators. Wannier functions as building blocks of large-scale Hamiltonians, and to construct Green's functions and self-energy in the Landauer formalism.
Slides
Wannier practice (Part 2) WATCH
Wannier practice (Part 2)
Prof. Nicola Marzari
Date: July 31, 2009
Description: Wannier functions and their relation with chemically intuitive concepts. Formal connection with the modern theory of polarization, and magnetization. Use of Wannier functions as accurate and efficient interpolators. Wannier functions as building blocks of large-scale Hamiltonians, and to construct Green's functions and self-energy in the Landauer formalism.
Slides
Exercises: Tutorial on Wannier90 code
Exercises: Tutorial on Wannier90 code
Prof. Nicola Marzari , Dr. Nicolas Poilvert
Date: July 31, 2009
Description: Wannier functions for insulators. Metals and disentanglement. Model Hamiltonians. Wannier interpolation. Transport.
Exercises