nanoHUB.org - Tags: Illinois

Illinois PHYS 466, Lecture 1: Introduction

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28 Jan 2009 | | Contributor(s):: David M. Ceperley

Introduction to Simulation Content: Why do simulations? Moore's law Two Simulation Modes Dirac, 1929 Challenges of Simulation: Physical and mathematical underpinnings Complexity Estimation of Computer Time and Size Challenges of Simulation: Multi-scale computational materials research Short...

Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics

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31 Jan 2009 | | Contributor(s):: David M. Ceperley

Basics of Statistical Mechanics Review of ensembles Microcanonical, canonical, Maxwell-Boltzmann Constant pressure, temperature, volume,… Thermodynamic limit Ergodicity (see online notes also) Reading assignment: Frenkel and Smit pgs. 1-22.Content: The Fundamentals according to Newton “Molecular...

Illinois PHYS 466, Lecture 4: Molecular Dynamics

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05 Feb 2009 | | Contributor(s):: David M. Ceperley

Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: Characteristics of simulations The Verlet Algorithm Higher Order Methods? Quote from Berendsen Long-term stability of Verlet...

Illinois PHYS 466, Lecture 5: Interatomic Potentials

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17 Feb 2009 | | Contributor(s):: David M. Ceperley

Interatomic Potentials Before we can start a simulation, we need the model! Interaction between atoms and molecules is determined by quantum mechanics But we don’t know V(R)!Content: The electronic-structure problem Born-Oppenheimer (1927) Approximation Semi-empirical potentials Atom-Atom...

Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations

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27 Feb 2009 | | Contributor(s):: David M. Ceperley

Scalar Properties, Static Correlations and Order ParametersWhat do we get out of a simulation? Static properties: pressure, specific heat, etc. Density Pair correlations in real space and Fourier space Order parameters and broken symmetry: How to tell a liquid from a solid Dynamical properties...

Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients

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27 Feb 2009 | | Contributor(s):: David M. Ceperley

Dynamical correlations and transport coefficientsDynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation fct. Transport coefficients Diffusion: Particle flux Viscosity: Stress tensor Heat transport: energy...

Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls

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03 Mar 2009 | | Contributor(s):: David M. Ceperley

Temperature and Pressure ControlsContent: Constant Temperature MD Quench method Brownian dynamics/Anderson thermostat Nose-Hoover thermostat (FS 6.1.2) Nose-Hoover thermodynamics Effect of thermostat Comparison of Thermostats Constant pressure or constant volume Constant Pressure (FS 6.2)...

Illinois Phys550 Molecular Biophysics

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25 Jan 2010 | | Contributor(s):: Klaus Schulten

Physical concepts governing the structure and function of biological macromolecules; general properties, spatial structure, energy levels, dynamics and functions, and relation to other complex physical systems such as glasses; recent research in biomolecular physics; physical techniques and...

Illinois Phys550 Molecular Biophysics Lecture 10: Interaction of Radiation with Molecules

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02 Mar 2010 | | Contributor(s):: Klaus Schulten

Illinois Phys550 Molecular Biophysics Lecture 11: Two Photon Processes

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03 Mar 2010 | | Contributor(s):: Klaus Schulten

Illinois Phys550 Molecular Biophysics Lecture 12: Radiation Processes Light Scattering

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08 Mar 2010 | | Contributor(s):: Klaus Schulten

Illinois Phys550 Molecular Biophysics Lecture 13: Fluorescence Energy Transfer and Light Harvesting in Photosynthesis

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10 Mar 2010 | | Contributor(s):: Klaus Schulten