## 2014

**Fred Streitz, LLNL**

*Extreme Capability Computing at LLNL*

**AndrĂ© 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**

*Simulating Core-Level Spectroscopy from First Principles I**Simulating Core-Level Spectroscopy from First Principles II*

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

*Locating the Global and Local Minima of Clusters and Solids**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**

*The ABCs of DFT I**The ABCs of DFT II*

**Dr. Sadasivan Shankar, Intel Corp.**

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

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

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

**Prof. Peter Voorhees, Northwestern University**

*Computational Materials Science using Phase Field Methods I**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**

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

**Professor Long-Qing Chen, Pennsylvania State University**

*Strain Contributions to Thermodynamics of Phase Transitions and Microstructure**Applications of Phase-field Method to Modeling Microstructure Evolution*

**Professor Mark Asta, University of California, Berkeley**

*Materials Interfaces Studied by Atomic-scale simulations I**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**

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

**Professor Giulia Galli, University of California, Davis**

*Understanding and predicting materials for energy: Insight from quantum simulations I**Understanding and predicting materials for energy: Insight from quantum simulations II*

**Professor Ting Zhu, Georgia Institute of Technology**

*Revealing the Failure Mechanisms in Nanomaterial Electrodes for Lithium Ion Batteries**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**

*Introduction to Electronic Structure Calculations in Materials Science: Density Functional Theory and Quantum Monte Carlo Methods**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**

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

**Prof. Kaushik Bhattacharya, California Institute of Technology**

*Phase transitions and microstructure in solids: General Principles**Phase transitions and microstructure in solids: Case Study of Liquid Crystal Elastomers*

**Prof. Wei Cai, Stanford University**

*Predicting Nucleation Rate by Computer Simulations I**Predicting Nucleation Rate by Computer Simulations II*

**Prof. Chris Wolverton, Northwestern University**

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

**Prof. Oleg Prezhdo, University of Rochester**

*Nonadiabatic Molecular Dynamics with Time-Domain Density Functional Theory**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*