Symposium Organizers
Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
MT01.01: Electronic Structure I
Session Chairs
Monday AM, December 02, 2019
Hynes, Level 2, Room 206
8:00 AM - *MT01.01.01
Recent Work Involving Orbital-Free Density Functional Theory
William Witt1,Beatriz Gonzalez del Rio1,Florian Libisch2,Kaili Jiang1,Emily Carter1
Princeton University1,Vienna University of Technology2
Show AbstractAbstracts will be published on November 4.
8:30 AM - MT01.01.02
Has the Ubiquitous Use of Plane Wave DFT Codes Distorted the Perception of Functional Behavior and of the the Need for +U?
Sergei Manzhos2,Daniel Koch1
National University of Singapore1,Institut National de la Recherche Scientifique2
Show AbstractAbstracts will be published on November 4.
8:45 AM - *MT01.01.03
Fast, Accurate and Scalable Large-Scale DFT Calculations Using DFT-FE
Vikram Gavini1,Phani Motamarri1,Sambit Das1
University of Michigan1
Show AbstractAbstracts will be published on November 4.
9:15 AM - *MT01.01.04
Unraveling Exciton Dynamics in 2D van der Waals Heterostructures
Gang Lu1,Junyi Liu1,Xu Zhang1
California State University Northridge1
Show AbstractAbstracts will be published on November 4.
9:45 AM - MT01.01.05
Computational Raman Spectroscopy Based on Time-Dependent Density Functional Perturbation Theory
Xu Zhang1
California State University, Northridge1
Show AbstractAbstracts will be published on November 4.
10:30 AM - *MT01.01.06
High-Throughput Materials Discovery and Development—Breakthroughs and Challenges in the Mapping of the Materials Genome
Marco Buongiorno Nardelli1
University of North Texas1
Show AbstractAbstracts will be published on November 4.
11:00 AM - MT01.01.07
Accurate Ab Initio Tight Binding for Magnesium
Richard Fogarty1,Jana Smutna1,Andrew Horsfield1
Imperial College London1
Show AbstractAbstracts will be published on November 4.
11:15 AM - *MT01.01.08
Understanding the Transferability of Non-Orthogonal Tight Binding Models for Molecules and Metals
Marc Cawkwell1
Los Alamos National Laboratory1
Show AbstractAbstracts will be published on November 4.
11:45 AM - MT01.01.09
Automated Uncertainty Quantification for Ab Initio Thermodynamics
Jan Janssen1,Tilmann Hickel1,Jörg Neugebauer1
Max-Planck-Institut für Eisenforschung GmbH1
Show AbstractAbstracts will be published on November 4.
MT01.02: Electronic Structure II
Session Chairs
Marc Cawkwell
Gideon Simpson
Monday PM, December 02, 2019
Hynes, Level 2, Room 206
1:30 PM - MT01.02.01
The Limits of Two-Center Tight Binding for Close-Packed Metals
Jana Smutna1,Richard Fogarty1,Mark Wenman1,Andrew Horsfield1
Department of Materials, Imperial College London1
Show AbstractAbstracts will be published on November 4.
1:45 PM - MT01.02.02
Spatially-Resolved Thermal Transport in Amorphous Solids from First Principles
George Varnavides1,2,Adam Jermyn3,Polina Anikeeva1,Prineha Narang2
Massachusetts Institute of Technology1,Harvard University2,University of California, Santa Barbara3
Show AbstractAbstracts will be published on November 4.
2:00 PM - MT01.02.03
Polynomial Expansion and Purification Methods for Large Scale Electronic Structure Calculations
Purnima Ghale1,Harley Johnson1
University of Illinois at Urbana-Champaign1
Show AbstractAbstracts will be published on November 4.
2:15 PM - MT01.02.04
Extreme Electric Fields in DFT
Michael Ashton1,Arpit Mishra1,Christoph Freysoldt1,Jörg Neugebauer1
Max Planck Institute for Iron Research1
Show AbstractAbstracts will be published on November 4.
2:30 PM - MT01.02.05
Atomic Scale Einstein-de Haas Effect
Tomos Wells1,Andrew Horsfield1,Matthew Foulkes1,2,Sergei Dudarev1
Imperial College London1,University of Illinois at Urbana-Champaign2
Show AbstractAbstracts will be published on November 4.
2:45 PM - MT01.02.06
Algorithms for the Generation of Generalized Monkhorst-Pack Grids
Yunzhe Wang1,Adarsh Balasubramanian1,Pandu Wisesa1,Tim Mueller1
Johns Hopkins University1
Show AbstractAbstracts will be published on November 4.
3:30 PM - MT01.02.07
Simulating Material Dynamics on Near-Term Quantum Computers
Lindsay Bassman1,Aravind Krishnamoorthy1,Kuang Liu1,Yifan Geng1,Daniel Shebib1,Shogo Fukushima2,Fuyuki Shimojo2,Rajiv Kalia1,Aiichiro Nakano1,Priya Vashishta1
University of Southern California1,Kumamoto University2
Show AbstractAbstracts will be published on November 4.
3:45 PM - MT01.02.08
Understanding the Role of Electron-Phonon Interactions in Weyl Semimetals
Jennifer Coulter1,Christina Garcia1,Prineha Narang1
Harvard University1
Show AbstractAbstracts will be published on November 4.
4:00 PM - MT01.02.09
Determining Nanoscale Structures from Experimental Data Using FANTASTX
Maria Chan1,Eric Schwenker1,2,Venkata S Chaitanya Kolluru1,Arun Kumar Mannodi Kanakkithodi1,Spener Hills1
Argonne National Laboratory1,Northwestern University2
Show AbstractAbstracts will be published on November 4.
4:15 PM - MT01.02.10
ReaxPro—Linking Quantum Chemistry to Reactor Design
Thomas Soini1
Software for Chemistry & Materials B.V.1
Show AbstractAbstracts will be published on November 4.
4:30 PM - MT01.02.11
Iterative Approach to Calculating Transport Properties in Semiconductors
Satadeep Bhattacharjee1,Anup Kumar Mandia2,Seung-Cheol Lee1,Bhaskaran Muralidharan2
Indo Korea Science and Technology Center1,Indian Institute of Technology Bombay2
Show AbstractAbstracts will be published on November 4.
4:45 PM - MT01.02.12
Alchemical Perturbation Density Functional Theory (APDFT)
Guido Falk von Rudorff1,Anatole von Lilienfeld1
Universität Basel1
Show AbstractAbstracts will be published on November 4.
Symposium Organizers
Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
MT01.03: Empirical Methods—Machine Learning Potentials
Session Chairs
Tuesday AM, December 03, 2019
Hynes, Level 2, Room 206
8:00 AM - *MT01.03.01
Next Generation Extended Lagrangian First Principles Molecular Dynamics
Anders Niklasson1
Los Alamos National Laboratory1
Show AbstractAbstracts will be published on November 4.
8:30 AM - MT01.03.02
Machine Learning Exchange Correlation Functionals for Density Functional Theory
David Clark1,Blake Duschatko1,Simon Batzner1,2,Jonathan Vandermause1,Boris Kozinsky1
Harvard University1,Massachusetts Institute of Technology2
Show AbstractAbstracts will be published on November 4.
8:45 AM - MT01.03.03
Machine-Learning-Aided Development of Empirical Force-Fields
Mathieu Bauchy1
University of California, Los Angeles1
Show AbstractAbstracts will be published on November 4.
9:00 AM - *MT01.03.04
Toward Efficient Methods for Generating Transferable Neural-Network Interatomic Potentials
Talat Rahman1
University of Central Florida1
Show AbstractAbstracts will be published on November 4.
9:30 AM - MT01.03.05
Neural Network Force Model for Large Scale Molecular Dynamics Simulation of Phase Change Materials
Pankaj Rajak1,Ken-ichi Nomura2,Subodh Tiwari2,Ye Luo1,Aiichiro Nakano2,Rajiv Kalia2,Priya Vashishta2
Argonne National Laboratory1,University of Southern California2
Show AbstractAbstracts will be published on November 4.
9:45 AM - MT01.03.06
Learning Direct, Symmetry-Preserving and Efficient Force-Fields with Tensor-Field Neural Networks
Simon Batzner1,2,Tess Smidt3,Boris Kozinsky1
Harvard University1,Massachusetts Institute of Technology2,Lawrence Berkeley National Laboratory3
Show AbstractAbstracts will be published on November 4.
10:30 AM - MT01.03.07
An Extendable Framework to Design Empirical Potential with Tuneable Accuracy
Artur Tamm1,Amit Samanta1
Lawrence Livermore National Laboratory1
Show AbstractAbstracts will be published on November 4.
10:45 AM - *MT01.03.08
Molecular Dynamics Simulation Using Neural-Network Force Field Trained from Ab Initio Calculations
Lin-Wang Wang1
Lawrence Berkeley National Laboratory1
Show AbstractAbstracts will be published on November 4.
11:15 AM - MT01.03.09
Simultaneous Structure Exploration and Machine-Learned Potential Fitting
Noam Bernstein1,Gabor Csanyi2,Volker Deringer2
U S Naval Research Lab1,University of Cambridge2
Show AbstractAbstracts will be published on November 4.
11:30 AM - MT01.03.10
Effect of Particle Geometry on T1- and T2-weighted Relaxivities for MRI Applications
Alexis Lavin1,Bibek Thapa1
Universidad de Puerto Rico1
Show AbstractAbstracts will be published on November 4.
11:45 AM - MT01.03.11
Lattice Dynamics and Thermodynamics of Strongly Anharmonic Solids via Bayesian Learning and Convolutional Neural Networks
Taishan Zhu1,Sheng Gong1,Jeffrey Grossman1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
MT01.04: Empirical Methods I
Session Chairs
Anders Niklasson
Talat Rahman
Tuesday PM, December 03, 2019
Hynes, Level 2, Room 206
1:30 PM - MT01.04.01
Machine Learning for the Construction of Lattice Based Models
Mattias Ångqvist1,Fredrik Eriksson1,William Armando Muños1,Magnus Rahm1,Erik Fransson1,Céline Durniak2,Piotr Rozyczko2,Thomas Holm Rod2,Paul Erhart1
Chalmers University of Technology1,European Spallation Source2
Show AbstractAbstracts will be published on November 4.
1:45 PM - MT01.04.02
AGNI—A Machine Learning Platform for the Rapid Prediction of Atomistic Properties
James Chapman1,Rohit Batra1,Huan Tran1,Chiho Kim1,Anand Chandrasekaran1,Deepak Kamal1,Christopher Kuenneth1,Rampi Ramprasad1
Georgia Institute of Technology1
Show AbstractAbstracts will be published on November 4.
2:00 PM - MT01.04.03
A Neural Network Atomic Potential for Investigation of Dislocation Dynamics in BCC Iron
Hideki Mori1,Taisuke Ozaki2
College of Industrial Technology1,Institute for Solid State Physics, University of Tokyo2
Show AbstractAbstracts will be published on November 4.
2:15 PM - *MT01.04.04
Modeling Light Interstitials in Materials
Ju Li1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
2:45 PM - MT01.04.05
Improving the Accuracy of Coupled Spin and Lattice Simulations
Julien Tranchida1
Sandia National Laboratories (NM)1
Show AbstractAbstracts will be published on November 4.
3:30 PM - MT01.04.06
Advancing Atomistic Capabilities for Heterogenous Systems
Susan Sinnott2,Difan Zhang1,Yuxiang Wang2,Alexandre Fonseca3
Pacific Northwest National Laboratory1,The Pennsylvania State University2,Universidade Estadual de Campinas (UNICAMP)3
Show AbstractAbstracts will be published on November 4.
3:45 PM - MT01.04.07
Absolute Free Energy Calculation for Liquid Metals and Alloys
Michael Widom1
Carnegie Mellon University1
Show AbstractAbstracts will be published on November 4.
4:00 PM - MT01.04.08
Fast and Accurate Machine Learning Models for Exhaustive Microstructure Sampling of Chemically Complex Materials
Chun-Wei Pao1,Hsin-An Chen1,Ping-Han Tang1,Guan-Jie Chen2,Yen-Ching Wu2,Sheng-Han Teng1
Academia Sinica1,National Taiwan University2
Show AbstractAbstracts will be published on November 4.
4:15 PM - MT01.04.09
Framework for Amorphous Polymer Synthesis to Study Dielectric Properties Using Polarizable Reactive Molecular Dynamics
Ankit Mishra1,Ken-ichi Nomura1,Subodh Tiwari1,Aiichiro Nakano1,Rajiv Kalia1,Priya Vashishta1,Rampi Ramprasad2,Gregory A. Sotzing3,Yang Cao3
University of Southern California1,Georgia Institute of Technology2,University of Connecticut3
Show AbstractAbstracts will be published on November 4.
4:30 PM - MT01.04.10
Bayesian Active Learning of Gaussian Process Weight Force Fields—Application to Stability of 2D Materials
Yu Xie1,Jonathan Vandermause1,Lixin Sun1,Andrea Cepellotti1,Boris Kozinsky1
Harvard University1
Show AbstractAbstracts will be published on November 4.
4:45 PM - MT01.04.11
Learning Collective Variables for Enhanced Sampling with a Multi-Task Neural Network
Lixin Sun1,Simon Batzner1,Jonathan Vandermause1,Yu Xie1,Boris Kozinsky1
Harvard University1
Show AbstractAbstracts will be published on November 4.
MT01.05: Poster Session: Advanced Atomistic Algorithms
Session Chairs
David Aristoff
Gideon Simpson
Artur Tamm
Tuesday PM, December 03, 2019
Hynes, Level 1, Hall B
8:00 PM - MT01.05.01
Tight Binding Simulation of a Graphene Capacitor
Andrew Horsfield1,Alexander Cowan1,Mario Zauchner1
Imperial College London1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.02
Free Energy Minimization for the Prediction of Molecular Crystal Structures at Finite Temperatures
Hiroyuki Matsui1,Seiji Tsuzuki2,Yukihiro Shimoi2,Tatsuo Hasegawa3
Yamagata University1,National Institute of Advanced Industrial Science and Technology (AIST)2,The University of Tokyo3
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.03
Determining the Structure of Rosette Nanotubes Using Multi-Scale Molecular Modeling—Ring Stack vs Helical Tube
Arthur Gonzales1,2,Hector Grande2,Takeshi Yamazaki2,Hicham Fenniri2
University of the Philippines1,Northeastern University2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.04
Comparison of Classical Molecular Dynamics and Ab Initio Molecular Dynamics Methods for Modeling Solvent - Lithium Salt Systems in Lithium Air Batteries
Emily Crabb1,Arthur France-Lanord1,Graham Leverick1,Ryan Stephens2,Yang Shao-Horn1,Jeffrey Grossman1
Massachusetts Institute of Technology1,Shell International Exploration & Production Inc.2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.05
Uncovering Molecular Scale Driving Forces in Aggregation of Peptides for Silica Precipitation
Moke Mao1,Janani Sampath1,Jim Pfaendtner1,Gary Drobny1
University of Washington1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.06
Fracture in Nanoporous Gold—A Combined Simulation and Experimental Study
Nathan Beets1,Joshua Stuckner1,Diana Farkas1,Mitsu Murayama1
Virginia Polytechnic Institute and State University1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.07
Atomistic Studies of the Diffusion of H-Vacancy Complex in Cu
Junping Du1,2,W. T. Geng2,3,Kazuto Arakawa4,Ju Li5,Shigenobu Ogata2,1
Kyoto University1,Osaka University2,University of Science and Technology Beijing3,Shimane University4,Massachusetts Institute of Technology5
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.08
A Computational Study of Cubic Thin Films in WC-Co Cemented Carbides
Erik Fransson1,Martin Gren1,Göran Wahnström1
Chalmers University of Technology1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.09
icet—A Python Library for Constructing and Sampling Alloy Cluster Expansions
Mattias Ångqvist1,William Armando Muños1,Magnus Rahm1,Erik Fransson1,Céline Durniak2,Piotr Rozyczko2,Thomas Holm Rod2,Paul Erhart1
Chalmers University of Technology1,European Spallation Source2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.10
A Koopman’s Compliant Exchange Correlation Potential for Semiconductors
Michael Lorke1,Thomas Frauenheim1,Peter Deak1
University of Bremen1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.11
A Non-Empirical Method for Eliminating Delocalization and Static Correlation Errors within Density Functional Theory for Studying Correlated Materials
Akash Bajaj1,Fang Liu1,Heather Kulik1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.12
Modelling and Simulation of Mesenchymal Stem Cells Differentiation and Proliferation on PCL-Graphene Scaffold at Molecular and Cellular Level
Qi Wu1,Pegi Haliti1,Bhushan Dharmadhikari1,Tolga Kaya2,Prabir Patra1
University of Bridgeport1,Sacred Heart University2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.13
Running Collective Variable-Driven Hyper Dynamics in Parallel to Accelerate Molecular Dynamics Simulation of Initial Stage of Carbon Nanotube Growth
Satoru Fukuhara1,Yasushi Shibuta1
The University of Tokyo1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.14
Dynamic Correlation of Interaction Between Shock-Wave and Coincidence Site Lattice (CSL) Grain Boundary With Structural Evolution Characterised By Virtual X-Ray Diffraction Phenomena In FCC Metal Using Atomistic Simulations
Tanmay Konnur1,K. Vijay Reddy1,Snehanshu Pal1
National Institute of Technology Rourkela1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.15
Capturing Electron-Phonon Coupling and Electronic Stopping in Molecular Dynamics Simulations with a Unified Model
Artur Tamm1,Magdalena Caro2,Alfredo Caro3,Alfredo Correa1
Lawrence Livermore National Laboratory1,Virginia Polytechnic Institute2,George Washington University3
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.16
First Passage Algorithms for Sink Strength Calculations—Application to Vacancy Emission and Absorption
Savneet Kaur1,Manuel Athenes1,Gilles Adjanor2,Thomas Jourdan1
Commissariat à l'énergie atomique et aux énergies alternatives1,EDF2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.17
Phase Field Modeling of Rapid Solidification of Ti-Ni Alloy Parameterized Using Interfacial Properties Calculated from Atomistic Simulations
Sepideh Kavousi1,Brian Novak1,Dorel Moldovan1
Louisiana State University1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.18
General Correlation between Electronic Factors and Solute-Defect Interactions in bcc Refractory Metals
Yong-Jie Hu1,Ge Zhao2,Baiyu Zhang3,Zi-Kui Liu2,Xiaofeng Qian3,Liang Qi1
University of Michigan1,The Pennsylvania State University2,Texas A&M University3
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.19
Study of Water Diffusion across Nanocomposite Reverse Osmosis Membranes—A Combined Molecular Dynamics and Kinetic Monte Carlo Approach
Rodolfo Cruz-Silva1,Syogo Tejima1,2,Aaron Morelos1,Josue Ortiz-Medina1,3,Takuya Hayashi1,Kenji Takeuchi1,Mauricio Terrones4,1,Morinobu Endo1
Shinshu University1,Research Organization for Information Science and Technology2,Universidad Panamericana3,The Pennsylvania State University4
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.20
Cluster Dynamics Modelling of Materials—A New Hybrid Deterministic/Stochastic Coupling Approach
Manuel Athenes1,Thomas Jourdan1,Gilles Adjanor1,2,Pierre Terrier1,2
CEA1,CERMICS2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.21
Graphene Surface Chemistry and Oxidation in High Temperature Applications
José Graña-Otero1,Simon Schmitt1,Siamak Mahmoudi1,Evan Sullivan1,Gangotri Dey1
University of Kentucky1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.22
The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning
Paul Erhart1,Fredrik Eriksson1,Erik Fransson1
Chalmers University of Technology1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.23
Light Absorption and Refractive Index During Agglomeration and Surface Growth of Carbonaceous Nanoparticles
Georgios Kelesidis1,Sotiris Pratsinis1
ETH Zürich1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.24
Computationally Guided Synthesis of Mesoporous Siliceous Materials Using Accelerated Reactive/Non-Reactive Molecular Dynamics Simulations
Nabankur Dasgupta1,Muraleedharan Gopal1,Adri van Duin1
Pennsylvania State University1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.25
Defect Engineering of the Al2O3|Al Interface to Enhance Its Hydrogen Permeation Barrier Properties
Vrindaa Somjit1,Bilge Yildiz1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.26
Exploration of Mechanical Control Over Chiral Magnetic Phases from Atomistic to Mesoscopic Length Scales
Daniil Kitchaev1,Anton Van der Ven1
University of California Santa Barbara1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.27
Optical and Electrical Properties of Point Defects in Cubic Zirconia
Elizabeth Chavira1,Mourad Boujnah1,A. El Kenz2,M. Loulidi2,H. Ez-Zahraouy2,A. Benyoussef3
Universidad Nacional Autónoma de México1,Mohammed V. University2,Hassan II Academy of Science and Technology3
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.28
First-Principles Study of HxWO3 for Neuromorphic Computing Applications
Konstantin Klyukin1,Bilge Yildiz1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.29
Real Space Renormalization Method for Atomic Scale Modeling of Thermoelectric Transport in Macroscopic Devices
Chumin Wang1,Vicenta Sanchez1
Universidad Nacional Autonoma de Mexico1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.30
Ions at Graphitic Interfaces—The Role of Charge Transfer, Ion Hydration and Confinement
Tuan Anh Pham1,Cheng Zhan1,Maira Ceron1,Steven Hawks1,Minoru Otani2,Brandon Wood1,Michael Stadermann1,Patrick Campbell1
Lawrence Livermore National Laboratory1,National Institute of Advanced Industrial Science and Technology2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.31
Structure and Optical Properties of Cellulose-Based Systems at Multiple Scales
Albert Kwansa1,Abhishek Singh1,Merve Fedai1,Yaroslava Yingling1
North Carolina State University1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.32
Effect of Surface Defects on Field-Induced Hot-Carrier Chemistry in Dielectric Polymers
Subodh Tiwari1,Hiroyuki Kumazoe2,Thomas Linker1,Rampi Ramprasad3,Rajiv Kalia1,Aiichiro Nakano1,Fuyuki Shimojo2,Priya Vashishta1
University of Southern California1,Kumamoto University2,Georgia Institute of Technology3
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.33
Towards Predictive Design of Bio/Nano Interfaces of Self-Assembled Peptides on Single Atomic Layer Materials
Siddharth Rath1,Tatum Hennig1,Pedro Fisher-Marques1,Nitya Kumar1,Tyler Jorgenson1,David Starkebaum1,Rene Overney1,Mehmet Sarikaya1
University of Washington1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.34
Oxidation State and Coordination of Cu-Dimers in Cu-ssz-13—A First-Principles Study
Unni Engedahl1,Henrik Grönbeck1,Anders Hellman1
Chalmers University of Technology1
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.35
There’s Room in the Middle—Nanocluster Coordination as an Approach to Mesoscale Modeling
Forrest Kaatz1,Adhemar Bultheel2
Mesalands Community College1,KU Leuven2
Show AbstractAbstracts will be published on November 4.
8:00 PM - MT01.05.36
Vibrationally Accurate Interatomic Potentials
Andrew Rohskopf1,Asegun Henry1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
Symposium Organizers
Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
MT01.06: Empirical Methods II
Session Chairs
Manuel Athenes
Tony Lelièvre
Wednesday AM, December 04, 2019
Hynes, Level 2, Room 206
8:00 AM - *MT01.06.01
Structures and Transformations of Metal Nanocrystals
Kristen Fichthorn1
The Pennsylvania State University1
Show AbstractAbstracts will be published on November 4.
8:30 AM - MT01.06.02
Multiscale Modeling of Phase Transformation Microstructures
Ananya Renuka Balakrishna1
University of Minnesota1
Show AbstractAbstracts will be published on November 4.
8:45 AM - *MT01.06.03
Atomistic Analysis of Grain Boundary Segregation in Polycrystals
Christopher Schuh1,Malik Wagih1
Massachusetts Institute of Technology1
Show AbstractAbstracts will be published on November 4.
9:15 AM - MT01.06.04
Investigating Complex Grain Boundary with Solute Segregation via a Combination of Genetic Algorithm and Grand Carnonical Ensemble
Mingfei Zhang1,Yong-Jie Hu1,Chaoming Yang1,Liang Qi1
University of Michigan1
Show AbstractAbstracts will be published on November 4.
9:30 AM - *MT01.06.05
Three Stages of Work Hardening in Full Atomistic Details—No Kidding
Vasily Bulatov1,Luis Zepeda-Ruiz1,Alexander Stukowski2,Nicolas Bertin1,Tomas Oppelstrup1,Nathan Barton1,Rodrigo Freitas3,1,4
Lawrence Livermore National Laboratory1,Darmstadt University2,Stanford University3,University of California, Berkeley4
Show AbstractAbstracts will be published on November 4.
10:30 AM - MT01.06.06
Uncertainty-Driven Construction of Markov Models—Finding and Evaluating Transition Rates
Thomas Swinburne1,Danny Perez2,Mihai-Cosmin Marinica3
CNRS / CINAM1,Los Alamos National Laboratory2,CEA Saclay3
Show AbstractAbstracts will be published on November 4.
10:45 AM - *MT01.06.07
Linking the Structure of the Energy Surface and Macroscopic Properties of Complex Materials
Normand Mousseau1
Université de Montréal1
Show AbstractAbstracts will be published on November 4.
11:15 AM - *MT01.06.08
Morphological Transitions in Cu Islands Grown on Strained Cu(100)
Jacques Amar1,Ehsan Sabbar1,Indiras Khatri1,Yunsic Shim1
University of Toledo1
Show AbstractAbstracts will be published on November 4.
11:45 AM - MT01.06.09
A Simple Local Expression for the Prefactor in Transition State Theory
Sara Kadkhodaei1,Axel van de Walle2
University of Illinois at Chicago1,Brown University2
Show AbstractAbstracts will be published on November 4.
MT01.07: Coarse Graining Methods
Session Chairs
Javier Llorca
Thomas Swinburne
Wednesday PM, December 04, 2019
Hynes, Level 2, Room 206
1:30 PM - *MT01.07.01
Temperature in Coarse Grained Atomistic Simulation—Theoretical Formulation and Application Examples
Youping Chen1,Weixuan Li1,Rigelesaiyin Ji2,Yang Li1,Adrian Diaz1,Liming Xiong2
University of Florida1,Iowa State University2
Show AbstractAbstracts will be published on November 4.
2:00 PM - *MT01.07.02
Phase Field Crystal Modeling of Electromigration in Metals
Nan Wang1,Nikolas Provatas1
McGill University1
Show AbstractAbstracts will be published on November 4.
MT01.08: Rough Energy Landscapes
Session Chairs
David Aristoff
Thomas Swinburne
Wednesday PM, December 04, 2019
Hynes, Level 2, Room 206
3:30 PM - MT01.08.01
Sampling on Rough Energy Landscapes
Gideon Simpson1,Petr Plechac2
Drexel University1,University of Delaware2
Show AbstractAbstracts will be published on November 4.
3:45 PM - *MT01.08.02
Modelling the Solidification of Glasses
Steven Kenny1,Jamieson Christie1,Ying Zhou1
Loughborough University1
Show AbstractAbstracts will be published on November 4.
4:15 PM - *MT01.08.03
Configuration-Based Energy Minimization of 2D Incommensurate Heterostructures
Mitchell Luskin1
Univ of Minnesota1
Show AbstractAbstracts will be published on November 4.
4:45 PM - MT01.08.04
Strengthening of Al-Cu Alloys by Guinier-Preston Zones—Predictions from Atomistic Simulations
Javier Llorca1,3,Gustavo Esteban-Manzanares1,Bárbara Bellón1,Ioannis Papadimitriou1,Enrique Martinez2
IMDEA Materials Institute1,Los Alamos National Laboratory2,Technical University of Madrid3
Show AbstractAbstracts will be published on November 4.
Symposium Organizers
Enrique Martinez, Los Alamos National Laboratory
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
MT01.09: Accelerated Molecular Dynamics
Session Chairs
Kristen Fichthorn
Enrique Martinez
Thursday AM, December 05, 2019
Hynes, Level 2, Room 206
8:30 AM - *MT01.09.01
Mathematical Foundations of Accelerated Molecular Dynamics Methods
Tony Lelièvre1,2
Ecole des Ponts1,Imperial College London2
Show AbstractAbstracts will be published on November 4.
9:00 AM - *MT01.09.02
Long-Time Dynamics Without Predefined States—A Data-Driven Parallel Replica Dynamics Approach
Danny Perez1
Los Alamos National Laboratory1
Show AbstractAbstracts will be published on November 4.
9:30 AM - MT01.09.03
Shape Fluctuation of Metallic Nanoclusters—Observations from Long-Timescale Simulations
Rao Huang1,Danny Perez2
Xiamen University1,Los Alamos National Laboratory2
Show AbstractAbstracts will be published on November 4.
9:45 AM - MT01.09.04
Parallel Trajectory Splicing for the Exascale
Andrew Garmon1,2,Danny Perez2
Clemson University1,Los Alamos National Laboratory2
Show AbstractAbstracts will be published on November 4.
10:30 AM - MT01.09.05
Accelerated Molecular Dynamics Simulations of Dislocation Climb in Nickel
Anne Marie Tan3,2,Lauren Smith1,2,Thomas Swinburne4,5,Danny Perez5,Dallas Trinkle2
University of California, Santa Barbara1,University of Illinois at Urbana-Champaign2,University of Florida3,CNRS, CINAM4,Los Alamos National Laboratory5
Show AbstractAbstracts will be published on November 4.
10:45 AM - *MT01.09.06
Atomistic/Discrete-Dislocations/Continuum Coupling in 3D
William Curtin1,Max Hodapp2,Guillaume Anciaux1
Ecole Polytechnique Federale Lausanne, Switzerland1,Skolkovo Institute of Science and Technology2
Show AbstractAbstracts will be published on November 4.
11:15 AM - *MT01.09.07
Multi-Scale Modeling of Structural and Heat Transport Properties of 2D Materials
Tapio Ala-Nissila1,2
Aalto University1,Loughborough University2
Show AbstractAbstracts will be published on November 4.
11:45 AM - MT01.09.08
Modelling Native Defects in Transparent Conducting Oxides Using the hybrid QM/MM Embedded Cluster Technique
Qing Hou1,John Buckeridge1,Alexey Sokol1,Jingcheng Guan1,Richard Catlow1
University College London1
Show AbstractAbstracts will be published on November 4.
MT01.10: Energy Landscape
Session Chairs
William Curtin
Danny Perez
Thursday PM, December 05, 2019
Hynes, Level 2, Room 206
1:30 PM - *MT01.10.01
Systematic Saddle Point Searches from a Given Inital State Minimum
Hannes Jonsson1
University of Iceland1
Show AbstractAbstracts will be published on November 4.
2:00 PM - MT01.10.02
Identification and Comparison of Interstitial Defect Configurations in Alumina
Alina Kononov1,Ethan Shapera1,Andre Schleife1
University of Illinois at Urbana-Champ1
Show AbstractAbstracts will be published on November 4.
2:15 PM - *MT01.10.03
Fast First-Passage Algorithms for Reversible Markov Processes on a Lattice—Application to Cluster Diffusion and Aggregation in α-Iron
Manuel Athenes1,Savneet Kaur1,Gilles Adjanor2,Thomas Jourdan1
CEA1,EDF2
Show AbstractAbstracts will be published on November 4.
2:45 PM - MT01.10.04
Generalized Numerical Solutions for Stochastic Dynamics of First-Order Phase Transformations
Nicholas Julian1,2,Enrique Martinez2,Jaime Marian1
University of California, Los Angeles1,Los Alamos National Laboratory2
Show AbstractAbstracts will be published on November 4.
MT01.11: Reactive Force Field
Session Chairs
Hannes Jonsson
Gideon Simpson
Thursday PM, December 05, 2019
Hynes, Level 2, Room 206
3:30 PM - *MT01.11.01
Systematic Development of Reliable Machine Learning Interatomic Models
Ellad Tadmor1
University of Minnesota1
Show AbstractAbstracts will be published on November 4.
4:00 PM - MT01.11.02
An Initial Design-Based Deep Learning Framework for ReaxFF Force Field Training
Mert Sengul1,Ying Hung2,Tirthankar Dasgupta2,Adri van Duin1
The Pennsylvania State University1,Rutgers, The State University of New Jersey2
Show AbstractAbstracts will be published on November 4.
4:15 PM - MT01.11.03
Estimating Machine Learning Uncertainty for Kinetic Monte Carlo Migration Barrier Regression
Jyri Kimari1,Jussi Määttä1,Viacheslav Bazaliy1,Teemu Roos1,Kai Nordlund1,Flyura Djurabekova1
University of Helsinki1
Show AbstractAbstracts will be published on November 4.
4:30 PM - MT01.11.04
Computational Study on the Dielectric Strength of the Crosslinked Polyethylene Using e-ReaxFF Reactive Force Field
Dooman Akbarian1,Dundar Yilmaz1,Hunter Woodward2,Jonathan Moore2,Adri van Duin1
The Pennsylvania State University1,The Dow Chemical Company2
Show AbstractAbstracts will be published on November 4.
4:45 PM - MT01.11.05
Machine Learning Assisted Hybrid Reactive Molecular Dynamics Simulations
Dundar Yilmaz1,Karthik Ganeshan1,Muraleedharan Gopal1,Chen Chen1,Dooman Akbarian1,Adri van Duin1
The Pennsylvania State University1
Show AbstractAbstracts will be published on November 4.