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2014


Fred Streitz, LLNL

  • Extreme Capability Computing at LLNL

André Schleife, UIUC

  • Computational Methods for Atomistic Length and Time Scales
  • Quantum Interactions: Excited Electrons and Their Real-Time Dynamics

Daryl Chrzan, Berkeley

  • Application of Periodic Supercells to the Computation of Dislocations Core Structures
  • Dislocations in Two- and Three-Dimensional Materials

Todd Martinez, Stanford

  • Modeling Excited States and Nonadiabatic Dynamics
  • Machine Learning and Stream Processors for Ab Initio Molecular Dynamics

Vidvuds Ozolins, UCLA

  • First-Principles Methods for Modeling High Temperature Behavior of Materials

Shiwei Zhang, William & Mary

  • Accurate Ab Initio Computations in Materials

Tony Rollett, Carnegie Mellon

  • Image- and FFT-based Approach for Deformation Simulation
  • Potts Model for Microstructural Evolution

Max Berkowitz, UNC-Chapel Hill

  • Atomistic Modeling of Biological Membranes and Their Interactions with Proteins and Peptides

Francesco Pederiva, Trento, Italy

  • Using quantum mechanics to describe a classical diffusion process
  • Sampling rare events in classical systems by path-integrals

2013


Dr. Ulrike Meier Yang, LLNL

  • High Performance Computing

Dr. Fred Streitz, LLNL

  • Opening frontiers: Extreme capability computing at LLNL

Dr. Heather Kulik,Stanford/MIT

  • The practitioner's guide to density functional theory
  • Life, the universe, everything: Efficient and accurate quantum chemistry for biological systems

Dr. Evan Reed, Stanford

  • Electromechanical properties of nanoscale materials
  • Atomistic calculations of dynamic compression of materials

Dr. Katsuyo Thornton, University of Michigan

  • Computational kinetics: Fundamentals, phase field modeling, smoothed boundary method, and applications to energy materials

Dr. Vasily Bulatov, LLNL

  • Dislocation dynamics and multiscale materials strength

Dr. Stephen Garofalini, Rutgers

  • Simulations of Molecular Behavior at Interfaces: Applications in Conversion Materials for Advanced Batteries, Intergranular Films, Nanoconfined Water, and Proton Transport

Dr. Arthur Voter, LANL

  • Accelerating molecular dynamics methods

Dr. Boris Kozinsky, Bosch

  • Ab-initio materials design for commercial applications: High-energy batteries
  • Automated screening strategies and infrastructure for materials design

2012


Dr. Ulrike Meier Yang, LLNL

  • High Performance Computing

Dr. David Prendergast, Lawrence Berkeley National Lab

  1. Simulating Core-Level Spectroscopy from First Principles I
  2. Simulating Core-Level Spectroscopy from First Principles II

Prof. Eva Zurek, State University of New York at Buffalo

  1. Locating the Global and Local Minima of Clusters and Solids
  2. From Metallic Hydrogen to the Anti-AIDS Drug Ritonavir: The Need for Crystal Structure Prediction

Dr. Todd Weisgraber, LLNL

  • An Overview of the Lattice-Boltzmann Method for Fluid Dynamics

Dr. John Bell, Lawrence Berkeley National Lab

  • Finite-Volume Methods for Fluctuating Hydrodynamics

Prof. Kieron Burke, UC Irvine

  1. The ABCs of DFT I
  2. The ABCs of DFT II

Dr. Sadasivan Shankar, Intel Corp.

  1. Enabling Computational Materials and Chemistry Prototyping: Multi-Scale Modeling & Non-equilibrium systems I
  2. Enabling Computational Materials and Chemistry Prototyping: Multi-Scale Modeling & Non-equilibrium systems II

Prof. Jorge Kohanoff, Queen's University Belfast, Ireland

  1. Simplified methods for electronic structure calculations
  2. A self-consistent tight-binding approach for the study of chemical reactions in heterogeneous environments

Prof. Peter Voorhees, Northwestern University

  1. Computational Materials Science using Phase Field Methods I
  2. Computational Materials Science using Phase Field Methods II

Dr. Celia Reina Romo, LLNL

  • Modeling and Simulation of Damage by Nucleation and Void Growth: a Multiscale Approach

2011


Professor Troy van Voorhis, MIT

  1. What can simulations teach us about organic photovoltaics?
  2. Improving density functional theory at long- and short-range

Professor Long-Qing Chen, Pennsylvania State University

  1. Strain Contributions to Thermodynamics of Phase Transitions and Microstructure
  2. Applications of Phase-field Method to Modeling Microstructure Evolution

Professor Mark Asta, University of California, Berkeley

  1. Materials Interfaces Studied by Atomic-scale simulations I
  2. Materials Interfaces Studied by Atomic-Scale Simulations II

Dr. Jeffrey Neaton, Lawrence Berkeley National Laboratory

  • Tailoring Nanoscale Interfaces for Renewable Energy Applications with Computation: DFT and Beyond

Professor Stephen Garofalini, Rutgers University

  • The Effect of the Water/Silica Interface on the Behavior of Nanoconfined Water and Proton Transport

Dr. Janathan Dubois, Lawrence Livermore National Laboratory

  • Solving Quantum Many Problems One Random Number at a Time

Dr. Randy Hood, Lawrence Livermore National Laboratory

  • Quantum Monte Carlo Studies of Electronic Structure

Professor Andrew Rappe, University of Pennsylvania

  1. First-principles calculations as the cornerstone for multi-scale materials simulations
  2. Using first-principles calculations to design new materials for solar energy harvesting

Professor Giulia Galli, University of California, Davis

  1. Understanding and predicting materials for energy: Insight from quantum simulations I
  2. Understanding and predicting materials for energy: Insight from quantum simulations II

Professor Ting Zhu, Georgia Institute of Technology

  1. Revealing the Failure Mechanisms in Nanomaterial Electrodes for Lithium Ion Batteries
  2. Nanomechanics of Ultra-strength Nanomaterials

Dr. Patrick Rinke

  • Towards a unified description of ground and excited state properties: the GW approach

2010


Prof. Jeffrey C. Grossman, MIT

  1. Introduction to Electronic Structure Calculations in Materials Science: Density Functional Theory and Quantum Monte Carlo Methods
  2. Applications of Electronic Structure Methods to Materials for Energy Conversion and Storage

Dr. Eric Schwegler, Lawrence Livermore National Laboratory

  • Materials Simulations for NIF

Prof. Alain Karma, Northeastern University

  1. Phase-Field Modeling of Micro/Nano-structure Formation: From Turbine Blades to Nanowires I
  2. Phase-Field Modeling of Micro/Nano-structure Formation: From Turbine Blades to Nanowires II

Prof. Kaushik Bhattacharya, California Institute of Technology

  1. Phase transitions and microstructure in solids: General Principles
  2. Phase transitions and microstructure in solids: Case Study of Liquid Crystal Elastomers

Prof. Wei Cai, Stanford University

  1. Predicting Nucleation Rate by Computer Simulations I
  2. Predicting Nucleation Rate by Computer Simulations II

Prof. Chris Wolverton, Northwestern University

  1. Computational Discovery of Novel Hydrogen Storage Materials and Reactions
  2. First-Principles Calculations and Virtual Aluminum Castings

Prof. Oleg Prezhdo, University of Rochester

  1. Nonadiabatic Molecular Dynamics with Time-Domain Density Functional Theory
  2. Time-domain ab initio studies of quantum dots and molecule-bulk interfaces for solar energy harvesting

Dr. Berni Alder, Lawrence Livermore National Laboratory

  • Historical Perspectives in Computational Physics