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PASI 2012 - CMS4E

Pan-American Advanced Studies Institute

Computational Material Science for Energy Generation and Conversion

Schedule of Topics and Events

All talks will be held in the Ninoslav Bralic Auditorium on the PUC campus.

Computer labs with be in the Linux Room which is located nearby.

Lunch will be at the cafeteria of the "Facultad de Economia y Negocios"

The Monday reception will also be at the Ninoslav Bralic Auditorium


Day

 

Events

1/9 (Monday)

9:00 am Assemble, Register, Info Packets

9:30 am Welcome and Orientation:

Derek Stewart (Cornell), Miguel Kiwi (Pontifica Universidad de Chile)

10:00 am Overview of PASI Mission

10:15 am Break

10:30-11:00 am Derek Stewart (Cornell)

  Materials Challenges for Energy Research in the 21st Century

11:00-12:00 am Richard Hennig (Cornell)

  Electronic Structure Methods

12:00-2 pm Lunch in cafeteria

2:00-3:00 pm Computing Facilities Orientation: (Participants obtain accounts, intro to Teragrid, job submission, etc).

3:00 Coffee Break

3:20-4:30 pm Richard Hennig and Derek Stewart Participant Challenge Projects and Leveraging High Performance Computing for Science (discussion of general computing principles, parallel programming, memory issues, etc).

6:00 pm Reception

1/10 (Tuesday)

9:00 am Morning announcements

9:10 am Richard Hennig (Cornell)

  A First Look at Density Functional Theory (pdf)

10:10 am Richard Hennig (Cornell)

  Plane Wave Approach to DFT (Same pdf as above)

11:10 am Discussion/Break

11:30 am Michelle Johannes (Naval Research Lab) :

   DFT+U (pdf)

12:30-2 pm Lunch in cafeteria

2:00-3:15 pm Richard Hennig (Cornell)

  (Hands-on) Introduction to Quantum Espresso I

(download pdf)

3:15 pm Coffee Break

2:00-3:15 pm Richard Hennig (Cornell)

  (Hands-on) Introduction to Quantum Espresso II (download pdf)

6:00 pm Dinner on your own

1/11 (Wednesday)

9:00 am Morning announcements

9:10 am Michelle Johannes (Naval Research Lab)

   Calculating Magnetic Properties of Materials (pdf)

10:10 am Derek Stewart (Cornell)

  Intro to the non-equilibrium Green's function approach (pdf)

11:10 am Discussion/Break

11:10 am Erik Holmstrom (Universidad Austral de Chile)

  Dealing with Disorder and Amorphous Materials (pdf)

12:30-2 pm Lunch in Cafeteria

2:00-3:15 pm Erik Holmstrom (Universidad Austral de Chile)

  Tutorial Session: Amorphous Materials (bzipped files)

3:15 pm Coffee Break

3:30-4:45 pm Work on Challenge Projects

6:00 pm Dinner on your own

1/12 (Thursday)

9:00 am Morning announcements

9:10 am Cecilia Noguez (Universidad Nacional Autonoma de Mexico)

  Designing the Plasmonic Response of Metal Nanoparticles (pdf)

10:25 am Discussion/Break

10:45 - 12:15am Richard Hennig (Cornell)

  Phase Diagrams of Materials (pdf)

12:30-2 pm Lunch in cafeteria

2:00-3:15 pm Cecilia Noguez (UNAM)

  Tutorial Session: DDSCAT 

3:15 pm Coffee Break

3:30-4:45 pm Derek Stewart (Cornell)

Tutorial Session: Ballistic Transport with OpenMX (tutorial) (lead file) (NEGF file)

6:00 pm Dinner on your own

1/13 (Friday)

9:00 am Morning announcements

9:10 am Patricio Fuenteabla (Universidad de Chile)

  Optimizing Atomic and Molecular Clusters

10:10 am Erik Holmstrom (Universidad Austral de Chile)

  Atomic core-level energies from first principles theory:

  success and failure (pdf)

11:10 am Discussion/Break

11:30-12:00 am Richard Hennig (Cornell)

  Structural Searches for New Materials

12:00-2 pm Lunch in cafeteria

2:00-3:15 pm Career Advice for Young Researchers (Examples, Q&A)

3:15 pm Coffee Break

3:30-4:45 pm Michelle Johannes (Naval Research Lab)

Tutorial Session: Magnetism in Materials with Quantum Espresso (pdf)

6:00 pm Dinner on your own

1/14 (Saturday)

10:00 am Central Valley Tour and Lunch

1/15 (Sunday)

North versus South America Soccer Match TBD

1/16 (Monday)

9:00 am Morning announcements

9:10 am Steve Plimpton (Sandia National Labs)

Foundations of Molecular Dynamics (pdf)

10:10 am Eduardo Bringa (CONICET/Universidad Nacional de Cuyo)

Advanced Molecular Dynamics (pdf)

11:10 am Discussion/Break

11:30 am Miguel Kiwi (Pontifica Universidad de Chile)

  Nanocluster Collision Dynamics: a DFT Approach (pdf)

12:30-2 pm Lunch in cafeteria

2:00-3:15 pm Steve Plimpton (Sandia National Labs)

  Tutorial Session: LAMMPS (1) (pdf)

3:15 pm Coffee Break

3:30-4:45 pm Eduardo Bringa (CONICET/Universidad de Nacional de Cuyo)

  Tutorial Session: LAMMPS (2)

6:00 pm Dinner on your own

 1/17 (Tuesday)

9:00 am Morning announcements

9:10-10:25 am Derek Stewart (Cornell)

    Phonons and Thermal Conductivity from First Principles (pdf)

10:25 am Discussion/Break

10:45-11:45 am Michelle Johannes (Naval Research Lab):  

   Superconductivity (pdf)

12:00-2 pm Lunch in cafeteria

2:00-3:00 pm Derek Stewart (Cornell) :

   (Hands-on) Phonons from First Principles (phononGX)

3:15 pm Coffee Break

3:30-4:45 pm Steve Plimpton (Sandia National Labs) :

   Modeling thermal transport with molecular dynamics (pdf)

6:00 pm Dinner on your own

 1/18 (Wednesday)

9:00 am Morning announcements

9:10-10:25 am Adam Wickenheiser (George Washington)

  Smart Materials and Energy Harvesting (pdf)

10:25 am Discussion/Break

10:45 am Michelle Johannes (Naval Research Laboratory)

   First principles battery design (pdf)

12:30-2 pm Lunch in cafeteria

2:00-3:00 pm Adam Wickenheiser (George Washington):

  Finite element hands on session (pdf)

3:15 pm Coffee Break

3:30-4:45 pm Work on Challenge Project

6:00 pm Dinner on your own

 1/19 (Thursday)

Participant Research Presentations

Veronica M. Sanchez (CAC-CNEA, Argentina)

Plasmonic properties: Modeling Nanoparticle (Au, Ag) - mesoporous oxide thin films (TiO2 and SiO2) (pdf)

Peeyush Agarwal (University of Illinois, USA)

Tapered Graphene-Nanoribbons for Photovoltaics (pdf)

Nam Le (University of Virginia, USA)

Phonon scattering into multiple k-states by wave packet simulations (pdf)

Brian Koo (Cornell University, USA) 

Developing covalent organic frameworks for optoelectronic applications (pdf)

Regiane Nascimento (Universidade Federal de Minas Gerais, Brazil)

Monolayer crystals of phosphonic acids on graphene and boron nitride (pdf)

Koushik Biswas (Oak Ridge National Lab, USA)

Using design principles to plan the synthesis of p-type transparent conducting oxides (pdf)

Vagner Candido de Sousa (Universidade de Sao Paolo, Brasil)

Piezoaeroelastic Energy Harvesting

Richard Zamora (Cornell University, USA)

Predicting Dislocation Nucleation in the Presence of Impurities: The Aluminum Crack-Tip

Ravi Kappiyoor (Virginia Tech, USA)

Charge Effects on Mechanical Properties of Elastomeric Proteins

Eduardo Schott (Universidad Andres Bello, Chile)

Study of Dyes Used in DSSC (pdf)

Richard Salaway (University of Virginia, USA)

Divergence in Non-equilibrium Molecular Dynamics Simulations of Carbon Nanotube Conductivity and the Effect of System Parameters (pdf)

Franciso Hildago (Universidad Nacional Autonoma de Mexico)

Optical Activity in the Ag55-SCH3 compound

Luis Agapito (Caifornia State University Northridge)

Ab-initio determination of electronic properties for novel devices (pdf)

Kenneth Hernandez-Burges (Cornell University, USA)

Carbonyl-Based Organics as Novel Cathodes for Lithium Ion Batteries (pdf)           

12:30 - 2:00 Lunch

2:00 - 3:00 More Participant Research Projects (Poster Session)

3:00 pm Coffee Break

3:15 - 4:45 pm Work on Challenge Project

 1/20 (Friday)

9:00 - 10:00 am Roundtable on Future Research Directions in Energy Research

10:00 - 10:30 am Coffee Break/Discussion

10:30 - 12:00 pm Reports and discussion on the challenge project from the teams

Lunch

Closing Remarks

 

 



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