Pan-American Advanced Studies Institute on Computational Materials (PASI)
Pontificia Universidad Catolica de Chile
Santiago, Chile
January 8-19, 2001
Monday, January 8
9:00 am Assemble, Register - Jill Cornelis
10:00 am Welcome, Organization - Bruce Harmon and Miguel Kiwi
11:00 am Franco Nori - "Introduction to collective transport and complex
dynamics in materials"
Noon Discussion
12:30 pm Lunch in cafeteria
2:30 pm Renata Wentzcovich - "Density Functional Theory, (DFT)", "Spin
polarized formulation and finite Temperature DFT", and
"Approximations for exchange correlation potentials: LDA & GGA"
3:30 pm David Turner - "Parallel Computing"
4:30 pm Discussion
6:00 pm Reception
Tuesday, January 9
9:00 am Assemble, announcements, etc.
9:10 am Jose Onuchic - "Computational and theoretical methods in protein
folding"
10:10 am Ana Maria Llois - "Computational methods for magnetism"
11:10 am Discussion/Break
11:30 am Renata Wentzcovich - "The plane-wave-pseudopotential method",
"Fictitious molecular dynamics", "Ab initio MD"
12:30 pm Lunch in cafeteria
2:00 pm Marianna Weissmann - ''Introduction to the method of tight-binding
molecular dynamics"
3:00 pm Discussion/Lab **
6:00 pm Dinner
Wednesday, January 10
9:00 am Assemble, announcements
9:10 am Franco Nori - "Computational Studies of Superconducting Vortex
10:10 am Renata Wentzcovich - "Examples of applications: a) liquids b)
structural phase transformations c) elasticity of solids and
geophysical applications"
11:10 am Discussion/Break
11:30 am Dave Turner - "Supercomputing with clusters"
12:30 pm Lunch in cafeteria
2:00 pm Mariana Weissmann – "Tight binding molecular dynamics applied
to diffusion on Si(001)"
3:00 pm Student talks - Joerg Rottler - "Plastic deformation and yielding
of amorphous polymer glasses"; Richard Hennig - "Dangling
bonds in amorphous silicon. A density-matrix functional approach";
Michelle Johannes - "Quaternary metals in Quadruple-Perovskite
structure"; Helmut Katzgraber - "Monte Carlo simulations of spin
glasses at low tempertures"; Nichols Romero - "Electronic
structure of the <111> screw distocation in BCC Iron"; Marcelo
Sepliarsky - "Ferroelectric superlattices"; Sebastian Goncalves -
"Magnetic froth, atomic friction and nanowires"
4:30 pm Discussion/Lab **
6:00 pm Dinner
Thursday, January 11
9:00 am Assemble, announcements
9:10 am Jose Onuchic - "Computational and theoretical methods in protein
folding"
10:10 am Ana Maria Llois - "Magnetism of ultra thin films, interfaces and
clusters"
11:10 am Discussion/Break
11:30 am Franco Nori - "Dynamic Phases and Plastic Flow in Vortices
12:30 pm Lunch in cafeteria
2:00 pm Mariana Weissmann - Tutorial session: "Tight binding molecular
dynamics for carbon clusters and fullerenes"
3:00 pm Student talks - Walter Orellana - "First Principles calculations of
O2 diffusion in SiO2"; Valeria Ferrari - "Transport in a mesoscopic
ring with a quantum dot"; Marco Boselli - "Magnetic properties of
GaMnAs"; Sandro da Rocha - "MD of the CO2/water interface";
Bertha Molina Brito - "Elastic properties and electronic structure
of ultra-hard ternary compounds"
4:00 pm Discussion/Lab **
6:00 pm Dinner
Friday, January 12
9:00 am Assemble, announcements
9:10 am Jose Onuchic - "Computational and theoretical methods in protein
folding"
10:10 am Ana Maria Llois - "Band contribution to transport properties, the
Boltzmann Approximation"
11:10 am Discussion/Break
11:00 am Ivan Schuller - "An Experimentalist View of Numerical
12:30 pm Lunch in cafeteria
2:00 pm Student talks - Francesca Tavazza - "Monte Carlo simulation of Si
(100) with Tersoff potential"; Ivan Sosa Perez - "Light scattering by
small particles with restricted geometries"; Paul Larson -
"Electronic structure of narrow gap semiconductors for thermo
electric applications"; Derek Stewart - "Role of surface scattering
and impurities in giant magnetoresistance"; Pablo Rusian -
"Symmetries of carbocyanide kinetic isomerization"; Eduardo
Bringa - "Electronic sputtering of ice"; Chu Chun Fu - "MD study
of dimer flipping on perfect and defective Si(001) surface"
3:30 pm Discussion/Lab **
6:00 pm Dinner
Monday, January 15
9:00 am Assemble, announcements
9:10 am Welcome - Introductions of lecturers - Bruce Harmon & Miguel Kiwi
10:00 am Mark Gordon - "Overview of quantum chemistry and intro to
11:00 am Mark Robbins - "Computer simulations of fluid flow near
interfaces"
Noon Discussion
12:30 pm Lunch in cafeteria
2:30 pm Michel Van Hove - "Multiple scattering techniques for electrons
3:30 pm Discussion/Lab **
6:00 pm Reception
Tuesday, January 16
9:00 am Assemble, announcements
9:10 am Rafael Barrio - "Introduction to reaction diffusion Turing systems"
10:10 am Malcolm Stocks - Introduction to multiple scattering methods for metals and alloys"
11:10 am Discussion/Break
11:30 am Aldo Romero - "Maximally localized wavefunctions
from planewave codes: Theory and applications"
12:30 pm Lunch in cafeteria
2:00 pm Tour of local vineyard
6:00 pm Dinner
Wednesday, January 17
9:00 am Assemble, announcements
9:10 am Mark Gordon - "Tutorial on GAMESS"
10:10 am Mark Robbins - "Where Does Friction Come From?"
11:10 am Discussion/Break
11:30 am Rafael Barrio - "Bifurcations and the complexity of patterns"
12:30 pm Lunch in cafeteria
2:00 pm Malcolm Stocks - "Bridging Length Scales in Magnatism "
3:00 pm Discussion/Lab **
6:00 pm Dinner
Thursday, January 18
9:00 am Assemble, announcements
9:10 am Rafael Barrio - "The problem of constructing efficiently connected
networks"
10:10 am Malcolm Stocks - "Non collinear magnetism-first principles spin dynamics "
11:10 am Discussion/Break
11:30 am Lecture to be Determined
12:30 pm Lunch in cafeteria
2:00 pm Discussion/Lab **
6:00 pm Dinner
Friday, January 19
9:10 am Mark Gordon - "Scalable quantum chemistry: basic ideas and
applications"
10:35 am Mark Robbins - "From Atomic Simulations to the Toughness of
Polymers"
11:35 am Discussion
12:30 pm Lunch in cafeteria
2:30 pm PASI conference - Wrap Up Session
** Labs will take place at the computing facility where there will be a workstation for every two participants.