The school will cover 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 will 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.
Keynote lecture:
- Prof. Walter Kohn (UCSB), Nearsightedness of Electronic Matter - Revisited
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[Lectures in zip format]
Lectures
- 1. Stefano Baroni: Electronic structure, density-functional theory,
plane waves: a quick overview of terms and concepts;
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- 2. Shobhana Narasimhan, DFT in practice: Some "Fundae";
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Keynote lecture:
- Prof. Steven Louie (UC Berkeley), First-Principles Studies and Physics of Carbon Nanostructures: Sheets, Tubes and Ribbons
Labs:
- Shobhana Narasimhan, Gabriele Sclauzero, Brandon Wood, Postprocessing
and visualization. Energy bands and equation of state of Si, Al, or the like.
A few simple molecular applications.
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[Lectures in zip format]
Lectures
- 1. Shobhana Narasimhan, Forces: Calculating Them and Using Them
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- 2. Stefano de Gironcoli, Stress, Enthalpy and Variable Cell Optimization
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- 3. Stefano de Gironcoli, Rare Events and Nudged Elastic Band
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Keynote lecture:
- Dr. Sadasivan Shankar (Intel), Top 10 Challenges for Enabling Computational (Virtual) Materials Design - A Nanotechnology Perspective
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Labs:
- Nicola Bonini, Applications to clean/reconstructed) surfaces, molecules, adsorbates, vacancies
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[Lectures in zip format]
Lectures:
- 1. Stefano Baroni, Density-functional perturbation theory:
forces, response functions, phonons, and all that
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- 2. Andrea Dal Corso, Introduction to density functional perturbation
theory for lattice dynamics (),
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- 3. Andrea Dal Corso, Density functional perturbation theory II: phonon
dispersions (),
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Keynote lecture:
- Prof. Nicola Spaldin (UCSB), Using Density Functional Theory to Design New Materials
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Labs:
- Nicola Bonini Examples of phonon calculations with DFPT
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[Lectures in zip format]
Lectures:
- 1. Matteo Cococcioni, Magnetism and correlation in open-shell systems
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- 2. Andrea Dal Corso, Introduction to noncollinear magnetism and
spin-orbit coupling in QUANTUM-ESPRESSO
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Keynote lecture:
- Prof. Richard Martin (UIUC), Electronic Structure from the top down:
Starting from high temperature
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Labs:
- 1. Matteo Cococcioni,Examples of spin-polarized and DFT+U calculations
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- 2. Andrea Dal Corso Examples on Noncollinear magnetism and SO coupling
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[Lectures in zip format]
Lectures
- 1. Paolo Umari, First-principles vibrational spectroscopies
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- 2. Stefano de Gironcoli,electron-phonon interaction
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and phonon-phonon interaction
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Labs:
- Paolo Umari
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Stefano de Gironcoli
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[Lectures in zip format]
Lectures in
zip format;
Lectures
- Andrea Dal Corso, Pseudopotential generation and test by the ld1.x atomic code: an introduction
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Labs:
- Andrea Dal Corso, Examples of pseudopotential generation and testing
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[Lectures in zip format]
Lectures
- 1. Stefano Baroni, Density-functional perturbation theory goes time-dependent
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- 2. Paolo Umari, Photoemission spectroscopy: GW calculations for large systems
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Labs:
- Dario Rocca, Paolo Umari, Liouville-Lanczos calculation of the TDDFT spectrum of simple molecules
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[Lectures in zip format]
Lectures
Labs:
- Brandon Wood, Paolo Umari, Dario Rocca
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[Lectures in zip format]
Lectures
- 1. Francois Gygi
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Labs:
- Brandon Wood, Francois Gygi, Dario Rocca
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[Lectures in zip format]
Lectures
- 1. Ari Seitsonen, 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.
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- 2. Davide Ceresoli, 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.
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Keynote lecture:
- Prof. Warren Pickett (UC Davis), Superconductivity & Strongly
Correlated Electron Materials
Labs:
- Davide Ceresoli and Ari Seitsonen, Calculation of NMR spectra of
heterocyclyc aromatic compounds. NMR for solids. Calculation of EPR
spectra of small molecule radicals.
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[Lectures in zip format]
Lectures
- 1. Nicola Marzari,Fundamentals of Wannier functions (reciprocal space
expressions for the spead, maximal localization, Wannier functions of a
composite manifold of bands. The case of metals, and disengantlement of
submanifolds to be localized).
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- 2. Nicola Marzari, Wannier practice (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.)
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Labs
- Nicolas Poilvert - Wannier functions for insulators. Metals and
disentanglement. Model Hamiltonians. Wannier interpolation. Transport.
files for the Lab
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Keynote lecture:
- Prof. Matthias Scheffler (FHI/UCSB), The function of materials:
multi-scale modeling from first principles
[Lectures in zip format]
We wish to thank the
ICTP Science Dissemination
Unit (Enrique Canessa, Marco Zennaro and Carlo Fonda) for their
help in setting up and operating their video recording system
OpenEyA,
Gabriele Sclauzero (SISSA and Democritos) and Paolo Umari (Democritos) for
recording the lectures in Santa Barbara, and
Alberto Campagnari
(Democritos) for preparing them for online dissemination