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2006 Summer School on Computational Materials Science
Ab Initio Molecular Dynamics Simulation Methods in Chemistry

July 31-August 11, 2006 · University of Illinois at Urbana-Champaign

This summer school provides an overview of advanced electronic structure and molecular dynamics methods and their interplay in ab initio molecular dynamics (AIMD) simulations. Theory and practical applications of both density functional theory and wavefunction-based electronic structure methods are included, as well as classical and quantum molecular dynamics. The goal of the school is to provide students with the background necessary to understand and to use AIMD simulation techniques. The school was July 31-August 11, 2006 at the University of Illinois at Urbana-Champaign campus. The summer school lectures are held in the NCSA Building, 1205 W. Clark Street, Urbana.

AIMD School Program
The AIMD summer school includes focused sessions on the use and programming of high performance computing, and a hands-on introduction to the Quantum-ESPRESSO codes for electronic structure calculations, structural optimization, and ab initio molecular dynamics.

Participants should have some previous familiarity with either electronic structure theory or molecular dynamics techniques.

Lecture videos and presentation files on Ab Initio Molecular Dynamics
The presentation and lab files are available singly, or as one ZIP archive. The video files are Windows Media format.

Topics and presenters, in chronological order
Videos Presentation and lab files
Dave Ennis Ohio Supercomputer Center
Introduction to High Performance Computing
Lecture 1 [wmv]
Lecture 2 [wmv]
Lecture 3 [wmv]
Lecture 4 [wmv]
Supercomputing History: Key-Ideas
Parallel Programming with MPI

Stefano Baroni Sissa Trieste and DEMOCRITOS
General introduction to total energy and forces in DFT, and path finding methods
Lecture 1 [wmv]
Lecture 2 [wmv]
Lecture 3 [wmv]
Density-functional pertubation theory [pdf]
Molecular structure and dynamics with DFT [pdf]
Computer simulation of thermally activated processes [pdf]

Guido Fratesi University of Milan
Density-functional perturbation theory
Structural Optimization [pdf]
PWSCF First Examples [pdf]
Rare Events [pdf]

Nicola Marzari MIT
Paolo Giannozzi Scuola Normale Superiore and DEMOCRITOS
Axel Kohlmeyer University of Pennsylvania
Car-Parrinello and Born-Oppenheimer molecular dynamics:
Ab Initio Molecular Dynamics: Part One (Mazari) [wmv]
Ab Initio Molecular Dynamics: Part Two (Mazari) [wmv]
Introduction to Car-Parrinello Ab Initio MD (Giannozzi) [wmv]
Ab Initio Molecular Dynamics: Part One [pdf]
Ab Initio Molecular Dynamics: Part Two [pdf]

Week Two:
Topics and presenters, in chronological order
Videos Presentation and lab files
Thom Dunning UIUC
Convergence in Electronic Structure Methods [wav]
Construction and Assessment of Basis Sets for Electronic Structure [wav]
Solution of the Electronic Schroedinger Equation
Using Basis Sets to Solve the Hartree-Fock-Equations [pdf]
Using Basis Sets to Solve the Electronic Schrodinger Equation with Electron Correlation [pdf]
Exercise: Systematic Improvement of Basic Sets [pdf]

Brett Bode Iowa State University
Quantum Chemistry with GAMESS [wav]
Lab: Quantum Chemistry with GAMESS [pdf]
GAMESS and MACMOLPLT [pdf ,ppt]
Lab: macmolplt.tar.gz [.gz]
Lab: README.MacMolPlt [txt]

Marcus Elstner University of Heidelberg
Theory, Performance and Applications of DFTB [wav]
Theory and Implementation of QM/MM Schemes [wav]
Semiempirical Methods for Excited States and Dispersion [wav]

Introduction into DFTB: July 25, 2006 [pdf]
Introduction into DFTB: July 28, 2006 [pdf]
Introduction into DFTB: August 7, 2006 [pdf]
Approximate methods for large molecular systems [ppt]
DFT and VdV interactions [ppt]
QM/MM Calculations and Applications to Biophysics [ppt]

Lubos Mitas North Carolina State University
Fundamentals of Quantum Monte Carlo [wav]
Applications of and Advances in QMC [wav]
Quantum Monte Carlo Methods [pdf]
Quantum Monte Carlo Methods: recent developments and applications [pdf]
Quantum Monte Carlo lab notes [pdf]

Spiridoula Matsika Temple University
Electronic Structure for Excited States (Multiconfigurational Methods) [wav]
Conical Intersections [wav]
Conical Intersections [pdf, ppt]
Electronic Structure for Excited States [pdf, ppt]
Lab: Multi-reference [pdf, doc]

Glenn Martyna IBM
Equilibrium Classical Statistical Mechanics [wav]
Equations of Motion, Integrators, and Adiabatic Principles [wav]
Ab Initio Molecular Dynamics [wav]
Introduction to Car-Parrinello Ab Initio MD [pdf]
Equations of Motion and Numerical Integration [pdf]
Equilibrium Statistical Mechanics [pdf]

Victor Batista Yale University
Grid-Based Wavepacket Propagation [wav]
Matching Pursuit Wavepacket and Density Matrix Methods [wav]
Lecture Notes: Introduction to AIMD Simulations [pdf]
Lecture Notes: Solutions to Problems [pdf]

Srinivasan Iyengar Indiana University
Atom Centered Density Matrix Propagation [wav]
Quantum Wavepacket Ab Initio Molecular Dynamics [wav]
ADMP: Theory and Applications [ppt]
ADMP [ppt]
See also: ADMP and ONIOM (Gaussian.com)

Todd Martinez UIUC
Ab Initio Multiple Spawning Dynamics [wav]
Ab Initio Multiple Spawning Dynamics [pdf]
Ab Initio Quantum Molecular Dynamics [pdf]
Insights for Light-Driven Molecular Devices from Ab Initio Multiple Spawning Excited-State Dynamics of Organic and Biological Chromophores [pdf]
Introduction to Full Multiple Spawning using MOPAC [pdf]

Jason Quenneville Los Alamos National Laboratory
Reactive Empirical Force Fields [wav]
Reactive Empirical Force Fields [pdf, ppt]

Alejandro Strachan Purdue University
Molecular Dynamics Modeling of Thermal and Mechanical Properties [wav]
Lab: deformation of nanoscale materials [pdf]
Molecular dynamics modeling of thermal and mechanical properties [pdf, ppt]
Exercise for Empirical Reactive Force Fields Shock compression of RDX [pdf]

http://www.mcc.uiuc.edu/summerschool/2006/

[ Last edited by q68 on 2009-11-17 at 08:51 ]

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Originally posted by zxzj05 at 2009-3-21 16:39:
2006 Summer School on Computational Materials Science
Ab Initio Molecular Dynamics Simulation Methods in Chemistry

July 31-August 11, 2006 · University of Illinois at Urbana-Champaign

This ...