QESB 2009
Summer school on Materials modeling from first principles: theory and practice, ICMR, University of California at Santa Barbara, July 1931, 2009
All the lectures’ slides, videos and exercises are available on the Materials Cloud web site
Program of the lectures
The school will cover basic concepts and recent advances and developments. The former include groundstate calculations for isolated molecules and extended systems, pseudopotential theory and planewave basis sets, forces, stresses, and geometry and reactionpath optimizations, linearresponse theory and phonons, and abinitio molecular dynamics. Advanced techniques will include firstprinciples vibrational (IR, Raman) and magnetic (EPR, NMR) spectroscopies, electronphonon and phononphonon interactions, excited states (TDDFT and GW), DFT+U and noncollinear magnetism, Wannier functions and quantum transport.
FIRST WEEK
Sunday 19
Keynote lecture:

 Prof. Walter Kohn (UCSB), Nearsightedness of Electronic Matter – Revisited
Monday 20: Ground state DFT, pseudopotentials, plane waves, kpoints, metals
Reminder of groundstate DFT, pseudopotentials, plane waves. Basis sets. The HellmanFeynman theorem and beyond (Pulay). Coping with finite and infinite systems with plane waves: supercells and kpoint sampling. Sampling occupied states in metals: smearing and tetrahedra. Self consistency. Molecular orbitals, Bloch states, orbital energies, energy bands.
Lectures:

 Stefano Baroni, Electronic structure, densityfunctional theory, plane waves: a quick overview of terms and concepts;
 Shobhana Narasimhan, DFT in practice: Some “Fundae”.
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.
Keynote lecture

 Prof. Steven Louie (UC Berkeley), FirstPrinciples Studies and Physics of Carbon Nanostructures: Sheets, Tubes and Ribbons
Tuesday 21: Forces, stress; Atomic and cell optimizations; NEB
Hellman Feynman at work: atomic forces and crystal stress. Geometry optimization and BO molecular dynamics, algorithms (BFGS, Verlet, damped dynamics). Variablecell optimization / dynamics. NEB.
Lectures:

 Shobhana Narasimhan, Forces: Calculating Them and Using Them;
 Stefano de Gironcoli, Stress, Enthalpy and Variable Cell Optimization;
 Stefano de Gironcoli, Rare Events and Nudged Elastic Band.
Labs:

 Nicola Bonini, Applications to clean/reconstructed surfaces, molecules, adsorbates, vacancies.
Keynote lecture:

 Dr. Sadasivan Shankar (Intel), Top 10 Challenges for Enabling Computational (Virtual) Materials Design – A Nanotechnology Perspective
Wednesday 22: Second derivatives, response functions, DFPT
Densityfunctional perturbation theory: second derivatives of the energy and beyond, response functions. Phonon dispersions.
Lectures:

 Stefano Baroni, Densityfunctional perturbation theory: forces, response functions, phonons, and all that;
 Andrea Dal Corso, Introduction to density functional perturbation theory for lattice dynamics;
 Andrea Dal Corso, Density functional perturbation theory II: phonon dispersions;
Labs:

 Nicola Bonini Examples of phonon calculations with DFPT.
Keynote lecture:

 Prof. Nicola Spaldin (UCSB), Using Density Functional Theory to Design New Materials
Thursday 23: LSDA, collinear and noncollinear magnetism; spinorbit coupling; DFT+U
Spin magnetism, spinpolarized calculations, non collinear magnetism, spinorbit coupling. DFT+U for stronglycorrelated systems and transitionmetal complexes.
Lectures:

 Matteo Cococcioni, Magnetism and correlation in openshell systems;
 Andrea Dal Corso, Introduction to noncollinear magnetism and spinorbit coupling in QuantumESPRESSO.
Labs:

 Matteo Cococcioni, Examples of spinpolarized and DFT+U calculations, Andrea Dal Corso, Examples on Noncollinear magnetism and SO coupling.
Keynote lecture:

 Prof. Richard Martin (UIUC), Electronic Structure from the top down: Starting from high temperature
Friday 24: Advanced DFPT and vibrational spectroscopies
Advanced (thirdorder) densityfunctional perturbation theory and vibrational spectroscopies (effective charges, Raman crosssections, electronphonon coupling and superconductivity)
Lectures:

 Paolo Umari, Firstprinciples vibrational spectroscopies;
 Stefano de Gironcoli, electronphonon interaction (slides) and phononphonon interaction.
Labs:

 Paolo Umari (exercises), Stefano de Gironcoli (ex. elph) (ex. phph)
Banquet in the evening
Saturday 25: Pseudopotential theory and applications
Introductory lecture and exercises on pseudopotential generation and testing using the atomic code ld1.x
Lectures:

 Andrea Dal Corso, Pseudopotential generation and test by the ld1.x atomic code: an introduction;
Labs:

 Andrea Dal Corso, Examples of pseudopotential generation and testing.
Second week
Monday 27: Excited states
Lectures:

 Stefano Baroni, Densityfunctional perturbation theory goes timedependent;
 Paolo Umari, Photoemission spectroscopy: GW calculations for large systems.
Labs:

 Dario Rocca, Paolo Umari, LiouvilleLanczos calculation of the TDDFT spectrum of simple molecules.
Free discussion
Tuesday 28: Classical MD, Ensembles, Abinitio MD
Lectures:

 Giulia Galli, classical MD, ensembles, abinitio MD;
 Francois Gygi, introduction to the Qbox code.
Labs:

 Brandon Wood, Paolo Umari, Dario Rocca.
Wednesday 29: CarParrinello MD. Parallelization
Lectures:

 Francois Gygi, CarParinello MD. Parallelization.
Labs:

 Brandon Wood, Francois Gygi, Dario Rocca.
Poster session: in Loma Palona (8pm10pm)
Thursday Jul 30: NMR and EPR spectroscopy
Lectures:

 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;
 Davide Ceresoli, Introduction to EPR spectroscopy. The spin hamiltonian. Calculation of EPR parameters: gtensor 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.
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.
Keynote lecture:

 Prof. Warren Pickett (UC Davis), Superconductivity & Strongly Correlated Electron Materials.
Friday 31: Wannier functions
Lectures:

 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);
 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 largescale Hamiltonians, and to construct Green’s functions and selfenergy in the Landauer formalism).
Labs:

 Nicolas Poilvert – Wannier functions for insulators. Metals and disentanglement. Model Hamiltonians. Wannier interpolation. Transport. files for the Lab.
Keynote lecture:

 Prof. Matthias Scheffler (FHI/UCSB), The function of materials: multiscale modeling from first principles.
BBQ in the evening