Molecular dynamics modeling of thermal
and mechanical properties
and
Alejandro Strachan
School of Materials Engineering
Purdue University
[email protected]
Materials at molecular scales
Materials
Molecular materials
Ceramics
Metals
Materials properties
Molecular dynamics modeling of thermal
Molecular
and mechanical properties
Alejandro Strachan
School of Materials Engineering
Purdue University
[email protected]
Materials at molecular scales
Materials
Molecular materials
Ceramics
Metals
Materials prope
Lab: deformation of nanoscale materials
nanoscale
Alejandro Strachan
School of Materials Engineering
Purdue University
[email protected]
nanoMATERIALS simulations toolkit
nanoMATERIALS
In order to run the nanoMATERIALS simulations toolkit you need to
re
Exercise for Empirical Reactive Force Fields
Shock compression of RDX
ReaxFF is an empirical force field that can treat bond breaking and bond formation. The
code was developed at CalTech be Adri van Duin and Bill Goddard. If you are interested
in using t
Reactive Empirical Force Fields
Jason Quenneville
[email protected]
X-1: Solid Mechanics, EOS and Materials Properties
Applied Physics Division
Los Alamos National Laboratory
Timothy C. Germann, Los Alamos
Alejandro Strachan, Purdue
Adri C. T. van Duin, Cal
Quantum Monte Carlo methods: recent
developments and applications
Lucas Wagner, Michal Bajdich, Gabriel Drobny
Zack Helms, Lubos Mitas
North Carolina State University
in collab. with Jeffrey Grossman, UC Berkeley
Kevin E. Schmidt, Arizona State U.
Urbana,
Quantum Monte Carlo lab notes
Lucas Wagner and Lubos Mitas
August 8, 2006
1
DMC for Gaussian Wavefunctions
Run the program by typing
~train18/mitas/dmc
Here well walk you through the usage of the simple DMC solver for the harmonic oscillator.
The potentia
Quantum Monte Carlo methods
Lubos Mitas
North Carolina State University
Urbana, August 2006
[email protected]
1
H =
2
ZI
1
r r E ionion
i
i,I
i j ij
iI
2
i
H r 1 , r 2 , . = E r 1 , r 2 , .
- ground states
- excited states, optical properties
- respo
EXERCISES FOR MULTIREFERENCE METHODS AND CONICAL
INTERSECTIONS
COLUMBUS is a collection of programs for high-level ab initio m olecular
electronic structure calculations. The programs are designed primarily for
extended multi-reference (MR) calculations o
EXERCISES FOR MULTIREFERENCE METHODS AND CONICAL
INTERSECTIONS
COLUMBUS is a collection of programs for high-level ab initio molecular
electronic structure calculations. The programs are designed primarily for
extended multi-reference (MR) calculations on
Electronic Structure for
Excited States
(multiconfigurational
methods)
methods)
Spiridoula Matsika
Excited Electronic States
Excited
Theoretical treatment of excited states is needed
for:
UV/Vis electronic spectroscopy
Photochemistry
Photophysics
Ele
Electronic Structure for
Electronic
Excited States
(multiconfigurational
methods)
Spiridoula Matsika
Excited Electronic States
Excited
Theoretical treatment of excited states is needed
for:
UV/Vis electronic spectroscopy
Photochemistry
Photophysics
E
Conical Intersections
Conical
Spiridoula Matsika
The Born-Oppenheimer
The
approximation
Energy
TS
Nuclear coordinate R
Nuclear
The study of chemical systems is
The
based on the separation of
nuclear and electronic motion
The potential energy surfaces
The
Conical Intersections
Conical
Spiridoula Matsika
The Born-Oppenheimer
approximation
Energy
TS
Nuclear coordinate R
The study of chemical systems is
based on the separation of
nuclear and electronic motion
The potential energy surfaces
(PES) are generated
AB-INITIO MOLECULAR DYNAMICS
(THE END)
Nicola Marzari, DMSE, MIT
DFT total energy
Evaluating H
Its really kinetic + (SCF) potential
1
H = 2 + V (r )
2
1
1
1
G 2 G = dr exp(iGr ) 2 exp(iGr ) = G 2 G ,G
2
2
2
G V (r ) G = dr exp(iGr )V (r ) exp(iGr ) = V
MOLECULAR DYNAMICS
(PLAY IT AGAIN SAM)
Nicola Marzari, DMSE, MIT
Another pioneer of MD
You cannot step twice
in the same river
Heraclitus (Diels 91)
Some history
MANIAC operational at Los Alamos in 1952
Metropolis, Rosenbluth, Rosenbluth, Teller, and
Te
G
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[email protected]@ 8
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Introduction to Full Multiple Spawning using MOPAC
Todd J. Martnez
August 11, 2006
The Full Multiple Spawning (FMS) code calculates the nuclear dynamics using electronic
energies and gradients calculated on the fly, in this case using a development versio
Ab Initio Molecular Dynamics Terminology
Ab Initio Multiple Spawning Dynamics
Todd J. Martnez
Department of Chemistry & The Beckman Institute
University of Illinois at Urbana-Champaign
Electronic
Structure
Electronic
Basis
Extended
Lagrangian?
Dynamics
Di
Quantum wavepacket ab initio molecular
dynamics: A computational approach for
quantum dynamics in large systems
Srinivasan S. Iyengar
Department of Chemistry and Department of Physics,
Indiana University
Funding:
Group members contributing to this work:
J
Atom-centered Density Matrix
Atom-centered
Propagation (ADMP): Theory and
Applications
Applications
Srinivasan S. Iyengar
Department of Chemistry and Department of Physics,
Indiana University
Iyengar Group, Indiana University
Outline
Brief
discussion of
Education and Research in Jordan,
Education
Challenges & Outlook
Bothina Hamad , Ph.D.
Physics Department
University of Jordan
rd,
MCC, August, 3rd, , 2006
2006
Jordan: A Quick Introduction
Jordan:
Population: About 5.25 Millions
Famous sites :
Petra
: 3
[email protected]
Rare events
Guido Fratesi (Universit di Milano)
Urbana, August 2006
[email protected]
NEB: input variables
To perform a NEB calculation, in additional to variables for a SCF run, specify:
(details in the file Doc/INPUT_PW)
&CON
Nano-scale modeling with
Undergraduates at Prairie
View A&M University
Shawn H Fan, PhD
2006 Summer School on Computational Materials
Science: Ab Initio Molecular Dynamics Simulation
Methods in Chemistry
Prairie View A&M
Prairie
University
Purpose
Introd