'Periodic boundary conditions' presentation slideshows

Animal Interactions and the Emergence of Territorial Patterns

Animal Interactions and the Emergence of Territorial Patterns. Jonathan R. Potts Bristol Centre for Complexity Sciences & School of Biological Sciences 29 April 2010. Outline. Outline.

835 views • 78 slides

II. Spatial Systems A. Cellular Automata

II. Spatial Systems A. Cellular Automata. Cellular Automata (CAs). Invented by von Neumann in 1940s to study reproduction He succeeded in constructing a self-reproducing CA Have been used as: massively parallel computer architecture model of physical phenomena (Fredkin, Wolfram)

1.04k views • 71 slides

Javier Junquera

Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Theory approach. Javier Junquera. Most important reference followed in the tutorial:. Most important reference followed in the tutorial:.

1.1k views • 56 slides

Spline interpolation

Spline interpolation. Spline A flexible piece of wood, hard rubber, or metal used in drawing curves Spline (mathematics) - Wikipedia, the free encyclopedia.

795 views • 47 slides

Fractal structure of H 2 gas

635 views • 45 slides

QUARKS, GLUONS AND NUCLEAR FORCES

QUARKS, GLUONS AND NUCLEAR FORCES. Paulo Bedaque University of Maryland, College Park. strong nuclear force: binds neutrons and protons into nuclei. Quantum Chromodynamics (QCD). What do we know ?. 1) NN phase shifts. 1 S 0 neutron-proton. What do we know ?.

475 views • 36 slides

Modelling Surface Adrian Wander Computational Materials Group CCLRC Daresbury Laboratory

Modelling Surface Adrian Wander Computational Materials Group CCLRC Daresbury Laboratory Daresbury, Warrington, Cheshire, WA4 4AD, UK. Overview. Why Surfaces? Surface Notation - Miller Indices Slabs and Supercells Surface Terminations Convergence

488 views • 32 slides

Why Does Polyglutamine Aggregate? Insights from studies of monomers

Why Does Polyglutamine Aggregate? Insights from studies of monomers. Xiaoling Wang, Andreas Vitalis, Scott Crick, Rohit Pappu Biomedical Engineering & Center for Computational Biology, Washington University in St.Louis pappu@biomed.wustl.edu http://lima.wustl.edu.

616 views • 29 slides

320 views • 24 slides

Finite differences

559 views • 22 slides

The DMRG and Matrix Product States

615 views • 21 slides

The role of Faradaic reactions in microchannel flows

The role of Faradaic reactions in microchannel flows. David A. Boy Brian D. Storey Franklin W. Olin College of Engineering Needham, MA Sponsor: NSF CTS, Research in Undergraduate Institutions. . Motivation: ACEO & ICEO. Electric Field. Advantages over DC

331 views • 21 slides

The H 2 O molecule: converging the size of the simulation box

The H 2 O molecule: converging the size of the simulation box . Objectives - study the convergence of the properties with the size of the unit cell. H 2 O molecule: example of a very simple input file.

361 views • 17 slides

Truncating the potential and the minimum image convention

Or The stupid bag of tricks. Truncating the potential and the minimum image convention. Truncation of the potential. Calculation of the non-bonded forces/energies is the most time-consuming part of a simulation Simple ways of reducing the expense Minimal image convention Non-bonded cutoffs

691 views • 16 slides

Electromagnetic Waves

Electromagnetic Waves. More than 99% of what we know about the universe comes from observing electromagnetic waves Other sources The Earth, meteorites Samples returned from solar wind, Moon, etc. Close up observations of nearby planets Neutrinos. Wave Equations summarized:. B 0. E 0. E 0.

279 views • 16 slides

PARATEC and the Generation of the Empty States (Starting point for GW/BSE)

PARATEC and the Generation of the Empty States (Starting point for GW/BSE) . Andrew Canning Computational Research Division, LBNL and Chemical Engineering and Materials Science Dept. UC Davis. . GW/BSE Method Overview. DFT Kohn-Sham (SCF and NSCF) {? DFT nk ( r ), E DFT nk }

262 views • 14 slides

Motivation

Motivation. Carbon Sequestration is the process of trapping CO 2 underground in order to prevent its release into the atmosphere to reduce our impact on the climate. One important factor in the effectiveness of sequestration is the formation of hydrates.

322 views • 14 slides

Introduction to the SIESTA method

SUMMER SCHOOL ON COMPUTATIONAL MATERIALS SCIENCE University of Illinois at Urbana-Champaign, June 13-23, 2005 . Introduction to the SIESTA method. Some technicalities. Born-Oppenheimer DFT Pseudopotentials Numerical atomic orbitals Numerical evaluation of matrix elements.

388 views • 13 slides

MS698: Implementing a Hydrodynamic Model

MS698: Implementing a Hydrodynamic Model. Case Study 1: One-Dimensional Vertical Step 3: Change something and rerun the model.

163 views • 6 slides

The Mouse and Cheese Matrix

282 views • 4 slides