2012


Dr. Ulrike Meier Yang, LLNL

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

Dr. John Bell, Lawrence Berkeley National Lab

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

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

Professor Stephen Garofalini, Rutgers University

Dr. Janathan Dubois, Lawrence Livermore National Laboratory

Dr. Randy Hood, Lawrence Livermore National Laboratory

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

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

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