Meetings & Events

 

2015 MRS Fall Meeting Logo2015 MRS Fall Meeting & Exhibit

November 29-December 4, 2015 | Boston
Meeting Chairs: T. John Balk, Ram Devanathan, George G. Malliaras, Larry A. Nagahara, Luisa Torsi

Symposium YY : Advanced Atomistic Algorithms in Materials Science

2015-11-30   Show All Abstracts

Symposium Organizers

Kristen Fichthorn, Pennsylvania State University
Hannes Jonsson, University of Iceland
Gang Lu, California State University Northridge
Enrique Martinez Saez, Los Alamos National Laboratory
YY2: Advanced Ab Initio Methods II
Session Chairs
Alessandro De Vita
Steven Kenny
Monday PM, November 30, 2015
Sheraton, 3rd Floor, Berkeley A/B

2:30 AM - *YY2.01
First-Principles Calculation of Defect Free Energies: General Aspects Illustrated in the Case of Bcc-Fe

Matthias Posselt 1 Devaraj Murali 1

1Helmholtz-Zentrum Dresden Dresden Germany

Show Abstract

3:00 AM - YY2.02
Accelerating First Principles Simulations Using Machine Learning

Venkatesh Botu 1 Ramamurthy Ramprasad 1

1Univ of Connecticut Storrs United States

Show Abstract

3:15 AM - YY2.03
Theoretical Ab-Initio Calculation Schemes for Energy Relevant Materials

Tomas Edvinsson 1

1Uppsala University Uppsala Sweden

Show Abstract

3:30 AM -
BREAK

4:00 AM - *YY2.04
Multiscale Simulation of Chemical Reactions and Catalyst Discovery

Dion Vlachos 1

1University of Delaware Newark United States

Show Abstract

4:30 AM - YY2.05
Combining DFT, Cluster Expansions, and KMC to Model Point Defects in Alloys

Normand A. Modine 1 Alan F. Wright 1 Stephen R. Lee 1 Stephen M. Foiles 1 Corbett C. Battaile 1 John C. Thomas 2 Anton Van der Ven 2

1Sandia National Laboratories Albuquerque United States2University of California Santa Barbara Santa Barbara United States

Show Abstract

4:45 AM - *YY2.06
Atomistic Formation Mechanisms of Graphene and Related Two-Dimensional Materials on Transition Metal Substrates

Zhenyu Zhang 1

1International Center for Quantum Design of Functional Materials Hefei China

Show Abstract

5:15 AM - YY2.07
A New Method Applicable to Study the Intermediate Delithiated Phase of Cathode Compounds

Zhenlian Chen 1 Jun Li 1

1Ningbo Institute of Industrial Technology, Chinese Academy of Sciences Ningbo China

Show Abstract

YY1: Advanced Ab Initio Methods I
Session Chairs
Enrique Martinez Saez
Dionisios Vlachos
Monday AM, November 30, 2015
Sheraton, 3rd Floor, Berkeley A/B

9:30 AM - *YY1.01
Advances in Theory and Algorithms for Orbital-Free Density Functional Theory

Emily A. Carter 1

1Princeton University Princeton United States

Show Abstract

10:00 AM - *YY1.02
Density-Functional Embedding Theory: An Effective Way to Perform Multi-Scale Quantum Mechanics Simulations of Materials

Chen Huang 1 Emily Carter 2 Michele Pavone 3

1Florida State University Tallahassee United States2Princeton University Princeton United States3University of Naples Federico II Naples Italy

Show Abstract

10:30 AM - YY1.03
Ab Initio Local-Energy and Local-Stress Calculations: Applications to Materials Interfaces

Masanori Kohyama 1 Somesh Kr. Bhattacharya 1 2 Hao Wang 1 3 Vikas Sharma 1 Shingo Tanaka 1 Yoshinori Shiihara 4

1AIST Osaka Japan2JNCASR Bangalore India3Shanghai University Shanghai China4IIS, The University of Tokyo Tokyo Japan

Show Abstract

10:45 AM - YY1.04
Subspace Formulation of Time-Dependent Density Functional Theory for Large-Scale Calculations

Xu Zhang 1 Gang Lu 1

1California State Univ-Northridge Northridge United States

Show Abstract

11:00 AM -
BREAK

11:30 AM - *YY1.05
Next Generation Quantum Based Molecular Dynamics

Anders Martinez Niklasson 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

12:00 PM - YY1.06
RESCU: A Hybrid Atomic Orbital-Real Space Grid DFT Solver

Vincent Michaud-Rioux 1 Hong Guo 1 Lei Zhang 1

1McGill University Montreal Canada

Show Abstract

12:15 PM - *YY1.07
Large Scale Linear Scaling DFT Calculations and Accelerated Atomic Relaxation Methods

Lin-Wang Wang 1

1Lawrence Berkeley National Laboratory Berkeley United States

Show Abstract

12:45 PM - YY1.08
Combined Quantum Mechanics and Molecular Mechanics with Density Functional Theory and Single-Center Multipole Expansion Model

Elvar Oern Jonsson 1 Asmus Ougaard Dohn 3 Hannes Jonsson 2 1

1Aalto University Espoo Finland2Science Institute of the University of Iceland Reykjavik Iceland3Technical University of Denmark Lyngby Denmark

Show Abstract

2015-12-01   Show All Abstracts

Symposium Organizers

Kristen Fichthorn, Pennsylvania State University
Hannes Jonsson, University of Iceland
Gang Lu, California State University Northridge
Enrique Martinez Saez, Los Alamos National Laboratory
YY4: Accelerated Molecular Dynamics I
Session Chairs
Danny Perez
Chen Huang
Tuesday PM, December 01, 2015
Sheraton, 3rd Floor, Berkeley A/B

2:45 AM - *YY4.01
Increasing the Power of Accelerated Molecular Dynamics Methods

Arthur F Voter 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

3:15 AM - YY4.02
Using Speculative Parallelization in Temperature Accelerated Dynamics Simulations

R. J. Zamora 1 Danny Perez 1 Arthur F Voter 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

3:30 AM - YY4.03
Sublattice Parallel Replica Dynamics

Enrique Martinez 1 Blas P. Uberuaga 1 Arthur F Voter 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

3:45 AM -
BREAK

4:15 AM - *YY4.04
Progress Towards Atomistic Simulations that Reach Anthropological Timescales and Beyond

Ju Li 1

1MIT Cambridge United States

Show Abstract

4:45 AM - YY4.05
Accelerating Ring-Polymer Molecular Dynamics Simulation: A Parallel-Replica Dynamics Approach

Chun-Yaung Lu 1 Danny Perez 2 Arthur F Voter 2

1Stanford University Stanford United States2Los Alamos National Laboratory Los Alamos United States

Show Abstract

5:00 AM - YY4.06
Parallel Replica Dynamics Simulations of Cation Diffusion in Pyrochlores

Romain Perriot 1 Blas P. Uberuaga 1 Danny Perez 1 Arthur F Voter 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

YY5: Poster Session: Advanced Atomistic Algorithms in Material Science
Session Chairs
Tuesday PM, December 01, 2015
Hynes, Level 1, Hall B

9:00 AM - YY5.01
Dislocation Nucleation from Interfacial Defect: An Accelerated Molecular Dynamics Study

Junping Du 1 Shigenobu Ogata 1 2

1Osaka University Osaka Japan2Kyoto University Kyoto Japan

Show Abstract

9:00 AM - YY5.02
Nucleation during Solidification in Ni: Novel Atomistic Insight from Transition Path Sampling Simulations

Grisell Diaz Leines 1 Ralf Drautz 1 Jutta Rogal 1

1Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universitauml;t Bochum Bochum Germany

Show Abstract

9:00 AM - YY5.03
Empirical Potential for Modeling Ground-State Chemical Reactions between Energetic Oxygen Atoms and Defects at Silica Surfaces and Its Use to Study Eley-Rideal Reactions

Maxim A. Makeev 1 Kaining Duanmu 1 Ruben Meana-Paneda 1 Donald G. Truhlar 1

1University of Minnesota Minneapolis United States

Show Abstract

9:00 AM - YY5.04
A Comparative Study of Optimization Methods for Force Field Fitting

Fatih Gurcag Sen 1 Badri Narayanan 1 Alper Kinaci 1 Michael J Davis 1 Stephen Gray 1 Subramanian Sankaranarayanan 1 Maria K Chan 1

1Argonne National Laboratory Lemont United States

Show Abstract

9:00 AM - YY5.06
Reactive Molecular Dynamics Investigation of the Thermal Stability of Organic Monolayers Grafted on Si(111)

Federico Soria 1 Patricia Paredes-Olivera 2 Martin Patrito 1

1Fac. Ciencias Quiacute;micas. Universidad Nacional de Coacute;rdoba. INFIQC Conicet. Cordoba Argentina2Facultad de Ciencias Quiacute;micas. Univ. Nacional de Coacute;rdoba. INFIQC Conicet. Coacute;rdoba Argentina

Show Abstract

9:00 AM - YY5.07
Kinetic Monte Carlo Modeling of 3D Thin Film Growth on Different Substrates

Bo Lue 1 Kostas Sarakinos 1

1Inst. of Physics Chemistry amp; Biology Linkoping Sweden

Show Abstract

9:00 AM - YY5.08
Numerical Analysis of Copper Atom Diffusion via Vacancy Mechanism Using On-the-Fly Kinetic Monte Carlo Method

Kenichi Nakashima 1 2 Roger Earl Stoller 2 Haixuan Xu 3

1Central Research Institute of Electric Power Industry Komae Japan2Oak Ridge National Laboratory Oak Ridge United States3University of Tennessee Knoxville United States

Show Abstract

9:00 AM - YY5.09
Ag Nanoparticles Growth on alpha;-Ag2WO4 by Electron Irradiation in Transmission Electron Microscope: Theoretical Insights from Density Functional Theory (DFT) Calculations

Edison Zacarias da Silva 1 Miguel A. San-Miguel 2 Juan Andres 3 Elson Longo 4

1IFGW-UNICAMP Campinas Brazil2Instituto de Quiacute;mica, Unicamp Campinas Brazil3UJIminus;Universitat Jaume I Castelloacute; de la Plana Spain4Universidade Estadual Paulista Araraquara Brazil

Show Abstract

YY3: Advanced Molecular Dynamics Algorithms
Session Chairs
R. Zamora
Romain Perriot
Tuesday AM, December 01, 2015
Sheraton, 3rd Floor, Berkeley A/B

9:15 AM - *YY3.01
Molecular Dynamics with On-the-Fly Machine Learning of QM Forces

Alessandro De Vita 1

1King's College London London United Kingdom

Show Abstract

9:45 AM - YY3.02
Direct Calculation of Anharmonic Contributions to Thermodynamic Properties of Crystals by Molecular Simulation

Sabry Moustafa 1 Andrew J. Schultz 1 David Kofke 1

1University at Buffalo Buffalo United States

Show Abstract

10:00 AM - *YY3.03
Calculating Pressure-Temperature Phase Diagrams of Materials

Michael C. Payne 1 Robert Baldock 1 Livia Bartok-Partay 1 Albert Bartok-Partay 1 Gabor Csanyi 1

1Univ of Cambridge Cambridge United Kingdom

Show Abstract

10:30 AM - YY3.04
Fast Charge Equilibration Solver for Variable Charge Potential

Ray Shan 1 Aidan P. Thompson 1 Steve Plimpton 1

1Sandia National Laboratories Albuquerque United States

Show Abstract

10:45 AM -
BREAK

11:15 AM - *YY3.05
Predictive Replica Dynamics for Parallelization of Molecular Dynamics Simulations in the Time Domain

Efthimios Kaxiras 1 Ekin Dogus Cubuk 1 Amos Waterland 1

1Harvard Univ Cambridge United States

Show Abstract

11:45 AM - YY3.06
MIT Atomistic Parallel Package (MAPP)

Sina Moeini Ardakani 1 Ju Li 1

1MIT Cambridge United States

Show Abstract

12:00 PM - YY3.07
Using Zwanzig's Projection Technique to Extract the Defect-Phonon Coupling from Small-Scale Simulatations

Thomas David Swinburne 1 Sergei Dudarev 1

1Culham Centre For Fusion Energy Abingdon United Kingdom

Show Abstract

12:15 PM - YY3.08
Evolutionary Strategy for Developing Interatomic Potentials to Bridge the Electronic and Atomistic Length Scales

Badri Narayanan 1 Fatih Gurcag Sen 1 Alper Kinaci 1 Michael J Davis 1 Stephen Gray 1 Zhi-Gang Mei 1 Maria K Chan 1 Subramanian Sankaranarayanan 1

1Argonne National Laboratory Lemont United States

Show Abstract

12:30 PM - YY3.09
A Modified Embedded-Atom Method Interatomic Potential for Ionic Systems: 2NN MEAM+Qeq

Eunkoo Lee 1 Kwang-Ryeol Lee 2 Michael Baskes 3 Byeong-Joo Lee 1

1POSTECH Pohang-si Korea (the Republic of)2KIST Seoul Korea (the Republic of)3Mississippi State University Mississippi State United States

Show Abstract

12:45 PM - YY3.10
Global Optimization of Minimum Energy Paths Applied to Dislocations in Ge/Si(001)

Emile Maras 1 Oleg Trushin 4 Tapio Ala-Nissilae 1 2 Hannes Jonsson 1 3

1Aalto University Espoo Finland2Brown University Providence United States3University of Iceland Reykjavik Iceland4Institute of Physics and Technology Yaroslavl Russian Federation

Show Abstract

2015-12-02   Show All Abstracts

Symposium Organizers

Kristen Fichthorn, Pennsylvania State University
Hannes Jonsson, University of Iceland
Gang Lu, California State University Northridge
Enrique Martinez Saez, Los Alamos National Laboratory
YY8: Advanced Kinetic Monte Carlo Algorithms II
Session Chairs
Zhenyu Zhang
Kristen Fichthorn
Wednesday PM, December 02, 2015
Sheraton, 3rd Floor, Berkeley A/B

2:45 AM - *YY8.01
Developments in Adaptive Kinetic Monte Carlo with Application to Surface Growth and Radiation Damage

CDJ Scott 1 Miao Yu 2 Mark J Wootton 1 Tomas Lazauskas 2 Roger Smith 2 Steven Kenny 1

1Loughborough University Loughborough United Kingdom2Loughborough University Loughborough United Kingdom

Show Abstract

3:15 AM - YY8.02
Atomistic Simulation of Metal Deposition Processes Using the Kinetic Monte Carlo and Embedded Atom Methods

Tanyakarn Treeratanaphitak 1 Mark Pritzker 1 Nasser Mohieddin Abukhdeir 1

1University of Waterloo Waterloo Canada

Show Abstract

3:30 AM -
BREAK

4:30 AM - *YY8.03
Examples of Barrier Searching and Adaptive KMC in Radiation Damage Studies

Roger Smith 1 Steven Kenny 1

1Loughborough University Loughborough United Kingdom

Show Abstract

5:00 AM - YY8.04
L1 Regularization-Based Model Reduction of Complex Chemistry Molecular Dynamics for Statistical Learning of Kinetic Monte Carlo Models

Qian Yang 1 Evan J. Reed 1

1Stanford University Stanford United States

Show Abstract

5:15 AM - YY8.05
Exact Acceleration of Lattice Kinetic Monte Carlo Simulations

Manuel Athenes 1 2 Tomas Oppelstrup 1 Vasily V. Bulatov 1

1Lawrence Livermore National Lab Livermore United States2CEA, DEN, SRMP Gif-sur-Yvette France

Show Abstract

YY6: Accelerated Molecular Dynamics II
Session Chairs
Lin-Wang Wang
Wednesday AM, December 02, 2015
Sheraton, 3rd Floor, Berkeley A/B

10:00 AM - *YY6.01
Long-Timescale Atomistic Simulations with the Parallel Replica Dynamics Method

Danny Perez 1 Arthur F Voter 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

10:30 AM - *YY6.02
Extending the Length-Scales of Serial Temperature-Accelerated Dynamics Simulations

Jacques G. Amar 1 Yunsic Shim 1

1Univ of Toledo Toledo United States

Show Abstract

11:00 AM -
BREAK

YY7: Advanced Kinetic Monte Carlo Algorithms I
Session Chairs
Hannes Jonsson
Wednesday AM, December 02, 2015
Sheraton, 3rd Floor, Berkeley A/B

11:30 AM - *YY7.01
Some Recent Developments in Saddle Point Finding Methods: Gradient Squared Minimization, Solid State Transitions and Temperature Accelerated Adaptive Kinetic Monte Carlo

Graeme Henkelman 1

1Univ of Texas-Austin Austin United States

Show Abstract

12:00 PM - YY7.02
Adaptive Kinetic Monte Carlo Modeling of the Kinetic Evolution of Radiation-Damage

Laurent Beland 1 Yuri Osetsky 1 Roger Earl Stoller 1

1Oak Ridge National Laboratory Oak Ridge United States

Show Abstract

12:15 PM - YY7.03
Application of a Dynamic Steady-State Detection Algorithm to Increase Computational Efficiency of a Complex Chemical Reaction Network Kinetic Monte Carlo Algorithm

Thomas Lee Danielson 1 Aditya Savara 2 Celine Hin 1

1Virginia Polytechnic Inst Knoxville United States2Oak Ridge National Laboratory Oak Ridge United States

Show Abstract

12:30 PM - *YY7.04
Self Learning Kinetic Monte Carlo Method and Its Application to Adatom-Island Diffusion and Coarsening

Talat S. Rahman 1

1University of Central Florida Orlando United States

Show Abstract