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2012 MRS Spring Meeting & Exhibit

April 9-13, 2012 | San Francisco
Meeting Chairs: Lara A. Estroff, Jun Liu, Kornelius Nielsch, Kazumi Wada

Symposium XX : Computational Materials Design in Heterogeneous Systems

2012-04-10   Show All Abstracts

Symposium Organizers

Maria Sushko, Pacific Northwest National Laboratory
David Quigley, University of Warwick
Oded Hod, Tel-Aviv University School of Chemistry
Dorothy Duffy, University College London
XX2: Advanced Simulation Methods
Session Chairs
John Harding
Tuesday PM, April 10, 2012
Moscone West, Level 3, Room 3016

2:30 AM - *XX2.1
Local Formulation of Hyperdynamics for Large Systems

Arthur Voter 1

1Los Alamos National Laboratory Los Alamos USA

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3:00 AM - XX2.2
Extended Lagrangian Born-Oppenheimer Molecular Dynamics: Quantum Mecahnical Molecular Dynamics for Extended Time and Length Scales

Anders Niklasson 1 Marc Cawkwell 1

1Los Alamos National Laboratory Los Alamos USA

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3:15 AM - XX2.3
Multiscale Analysis Platform (MAP) for Materials Modeling

Ram Devanathan 1 Maria Sushko 1 Ellyn M Murphy 1 Timothy D Scheibe 1

1Pacific Northwest National Laboratory Richland USA

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3:30 AM - XX2.4
Design Rules for the Self-assembly of a Protein Crystal

Stephen Whitelam 1 Thomas K Haxton 1

1UC Berkeley Berkeley USA

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3:45 AM - XX2.5
Development of Order-N Real-Space DFT and Its Concurrent Hybridization with Molecular Dynamics

Shuji Ogata 1 Nobuko Ohba 1 2 Takahisa Kouno 1 3

1Nagoya Institute of Technology Nagoya Japan2Toyota Central Research amp; Development Laboratories, Inc. Aichi Japan3The University of Tokyo Tokyo Japan

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4:00 AM - XX2

4:30 AM - *XX2.6
Studying the Adsorption of Polymers and Biomolecules on Surfaces Using Enhanced Sampling Methods

Michael Allen 1

1University of Warwick Coventry United Kingdom

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5:00 AM - XX2.7
Distributed Multiscale Simulations of Clay-polymer Nanocomposites

James Suter 1 Lara Kabalan 1 Derek Groen 1 Peter V Coveney 1

1University College London London United Kingdom

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5:15 AM - XX2.8
A Massively Parallel Time Domain Phase-field Model for Ferroelectric Device Simulation

Khalid Ashraf 1 Sayeef Salahuddin 1

1UC Berkeley Berkeley USA

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5:30 AM - XX2.9
Transition-State Monte-Carlo Enrichment for the Finite Element Modeling of Materials with Evolutionary Internal Structure

Eduard Karpov 1 Mansoore Ariyan 1

1University of Ilinois at Chicago Chicago USA

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5:45 AM - XX2.10
Modelling Plastic Flow in Engineering Applications: A Multiscale Approach Based on Concurrent Coupling of Dislocation Dynamics and Crystal Plasticity

Daniel Balint 1 Yilun Xu 1 Angelos Zografos 1 Tingting Zhu 1 Daniele Dini 1

1Imperial College London London United Kingdom

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XX1: Materials Design
Session Chairs
Maria Sushko
Tuesday AM, April 10, 2012
Moscone West, Level 3, Room 3016

9:30 AM - *XX1.1
Theoretical and Computational Methods for Materials Design

Gustavo E Scuseria 1 2

1Rice Univ Houston USA2Rice University Houston USA

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10:00 AM - *XX1.2
Improving the Predictive Power of Calculations for Computational Materials Design

Ann E. Mattsson 1

1Sandia National Laboratories Albuquerque USA

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10:30 AM - XX1.3
Tailoring the Surface Reactivity of Silicon Surfaces by Partial Halogenation

Federico A Soria 1 Eduardo Martiacute;n Patrito 1 Patricia A Paredes-Olivera 2

1Facultad de Ciencias Quiacute;micas Coacute;rdoba Argentina2Facultad de Ciencias Quiacute;micas. Univ. Nacional de Coacute;rdoba Coacute;rdoba Argentina

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10:45 AM - XX1.4
Computational Design and Material-search of Novel Potential Solar Photovoltaic Absorbers

Liping Yu 1 Alex Zunger 2

1National Renewable Energy Laboratory Golden USA2University of Colorado Boulder USA

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11:00 AM - XX1

11:30 AM - *XX1.5
Toward Numerical Design of Nanoplasmonics with Predetermined Properties

Tamar Seideman 1 Maxim Artamonov 1

1Northwestern University Evanston USA

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12:00 PM - *XX1.6
Formation Mechanism and Physical Properties of Designer Nanostructures

David Tomanek 1

1Michigan State University East Lansing USA

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12:30 PM - XX1.7
Computational Materials Design Using Scalable Parallel PNP cDFT Method for Energy Storage Applications

Guang Lin 1 Da Meng 1 Maria Sushko 1

1Pacific Northwest National Laboratory Richland USA

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12:45 PM - XX1.8
Graph Partitioning as a Method to Extract Multiscale Organisation from the Finest Level of Description: Application to Protein Assemblies

Antoine Delmotte 1 3 Sophia N Yaliraki 2 3 Mauricio Barahona 1 3

1Imperial College London London United Kingdom2Imperial College London London United Kingdom3Imperial College London London United Kingdom

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