**David Richards (LLNL)**

- “High Performance Computing at LLNL. Past, Present, and Future”

**Edwin Garcia (Purdue University)**

- “Open Source Software for the Modeling and Simulation of Materials and Devices” and “Scaling, Coarse Graining, and Bottlenecks on the Microstructural Modeling of Lithium-Ion Batteries”

**Eberhard K.U. Gross (The Hebrew University of Jerusalem)**

- “First-principles simulation of matter far from equilibrium II: Non-adiabatic dynamics from the exact factorization” and “First-principles simulation of matter far from equilibrium I: Laser-driven charge and spin dynamics from real-time TDDFT”

**Aurora Clark (Washington State University, Pacific Northwest National Laboratory)**

- “Using Graphs and Topology to Identify Multidimensional Correlations in Complex Chemical Systems” and “The Mathematics of Graphs and Topology in Chemistry and Materials Science”

**Roger Rousseau (Pacific Northwest National Laboratory)**

- “Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations” and “Understanding the role of solvent effects in the thermal and electrochemical hydrogenation of organics”

**Michael Shirts (University of Colorado Boulder)**

- “Materials that wiggle: thermodynamics of organic crystals and kinetics in nanostructured separation membranes” and “Computational Chemistry and Materials Science (CCMS) Summer Institute Lecture”

**Paulette Clancy (Johns Hopkins University)**

- “An introductory primer on Bayesian optimization for application to the chemical and materials sciences” and “A Bayesian Optimization Case study: Finding polymorphs in chemical systems and identifying stable versus metastable variants”

**Nongnuch Artrith (Debye Institute for Nanomaterials Science)**

- “Modelling of Complex Energy Materials with Machine Learning”

**Kai Nordlund (University of Helsinki)**

- “Applications of molecular dynamics to model the crystal direction dependence of sputtering, antiproton motion in solid films, and possible dark matter recoils in materials”

**Dave Richards (LLNL)**

- “High Performance Computing at LLNL. Past, Present, and Future.”

A brief overview of the history and mission of High Performance Computing at LLNL. A discussion of how LLNL is adapting to the current shift to heterogeneous computing architectures and what that architectural change means to computational scientists.

**Mikhail Dzugutov (KTH Royal Institute of Technology)**

- “Particle simulations in statistical mechanics and condensed matter”

**Laura Gagliardi (University of Minnesota)**

- “Modeling catalysis and excited states with electronic structure theories”

**Dion Vlachos (University of Delaware), Matteo Maestri (Politecnico di Milano), Michail Stamatakis (University College London)**

- “Theory, Applications, and Tools for Multiscale Kinetic Modeling Workshop”

An online workshop on kinetic models and their integration with computational fluid dynamics (CFD).

**Ellad Tadmor (University of Minnesota)**

- “Predicting Behavior from the Ground Up: Molecular and Multiscale Simulations of Materials”

**Danny Perez (Los Alamos National Laboratory)**

- “Long-time simulations of materials with Accelerated Molecular Dynamics”

**Yunzhi Wang (Ohio State University)**

- “Phase Field Method for Simulating Complex Microstructural Evolution at Mesoscale”

**Dave Richards (LLNL)**

- “High Performance Computing at LLNL. Past, Present, and Future.”

**Wei Cai (Stanford)**

- “Methods of atomistic simulations”

**Alexander Stukowski (Technische Universität Darmstadt)**

- “In-silico microscopy: Novel methods for analyzing large-scale atomistic materials simulation data”

**Julia Ling (Citrine Informatics)**

- “AI Algorithms in Materials Science” and “Sequential Learning Exercise in Python using Citrination”

**Phil Stern (LLNL)**

- “Electronic structure calculations”

**Sebastien Hamel (LLNL)**

- “Applications of electronic structure calculations”

**Krishna Rajan (University at Buffalo)**

- “Data Dimensionality in Materials Science” and “Chemical Design of Materials: Case studies”

**Noa Marom (Carnegie Mellon University)**

- “Structure prediction of molecular crystals from first principles” and “Computational discovery of singlet fission and up-conversion materials”

**Becky Lindsey (LLNL)**

- “Machine learning for interatomic potentials development I” and “Machine learning for interatomic potentials development II”

**Fred Streitz (LLNL)**

- “Extreme Capability Computing at LLNL”

**Christine Isborn (UC Merced)**

- “Modeling Excited States of Molecules in Complex Environments with time- dependent density functional theory” and “Combining the Ensemble and Franck-Condon Approaches for Spectral Shapes of Molecules in Solution”

**Anubhav Jain (LBNL)**

- “High-throughput computation and machine learning applied to materials design” and “Methods, tools, and examples: High-throughput computation and machine learning applied to materials design”

**Feliciano Giustino (University of Oxford)**

- “Ab initio calculations of electron-phonon interactions: theory and applications”

**Jaime Marian (UCLA)**

- “The multiscale character of materials behavior: How to build viable models across multiple length and time scale” and “Selected examples of materials simulations across the scales: Alloy evolution under highly non-equilibrium conditions and its effect on mechanical properties”

**Mark Tuckerman (NYU)**

- “Molecular dynamics: ‘Ersatz’ chemistry in a virtual laboratory” and “Molecular dynamics based exploration and learning of free energy landscapes of molecular crystals and oligopeptides”

**Brenda Rubenstein (Brown University)**

- “Auxiliary Field Quantum Monte Carlo for Hot and Cold Electrons”

**Nandini Ananth (Cornell University)**

- “Quantum Dynamics from Classical Trajectories: Path Integral and Semiclassical Methods” and “Direct Dynamic Simulations of Charge and Energy Transfer”

**Miles Stoudenmire (Flatiron Institute)**

- “Introduction to Tensor Network Methods for Strongly Correlated Many-Body Systems” and “Applications of Tensor Networks: Quantum Chemistry and Machine Learning”

**Fred Streitz (LLNL)**

- “Extreme Capability Computing at LLNL”

**Kevin Leung (Sandia)**

- Modeling Electrochemical Interfaces in Batteries” and “Battery Interfaces: Time, Electrostatics, and Voltages

**Davide Donadio (UC Davis)**

- “Molecular dynamics: from atoms trajectories to materials properties” and “Thermal transport at the nanoscale and heat dissipation in liquids during pumpprobe molecular spectroscopy”

**Volker Blum (Duke University)**

- “Computational Materials Science from Scratch: Density-Functional Theory, Many-Body Methods, & the Nuts and Bolts that Make Them Work” and “Functional Materials for Electronics and Light Harvesting - Understanding & Predictions from 1st Principles”

**Andrew Peterson (Brown University)**

- “Challenges and new methods in ab initio electrochemical reactions” and “Developing machine-learning approaches to accelerate ab initio calculations”

**JR Schmidt (Wisconsin University)**

- “Principles and practice of ab initio force field development: Applications to metal-organic frameworks and beyond” and “Computational heterogeneous catalysis and micro-kinetic modelling: Methods and applications”

**Maria Chan (ANL)**

- “Combining first principles modeling, experimental characterization, and machine learning to understand energy materials” and “Examples in energy storage, photovoltaics, and catalysis”

**De-en Jiang (UC Riverside)**

- “Multiscale methods in computational materials chemistry” and “Understanding capacitive energy storage from modeling”

**Ming Tang (Rice University)**

- “Phase-field modeling of materials microstructure evolution I & II”

**Eliot Kapit, Tulane**

- Quantum Computing with Superconducting Devices-- Part I: Qubit Design and Operation" & "Part II: Errors, Error Correction, and Applications

**Fred Streitz, LLNL**

- Extreme Capability Computing at LLNL

**Chris Van de Walle, UCSB**

- Impact of point defects on efficiency of devices" & "Designing point defects for quantum information science

**Christopher Mundy, PNNL**

- The role of an accurate description of local structure to inform our understanding of nucleation and assembly

**Francesco Paesani, UCSD**

- Feel the interactions: Achieving chemical accuracy through many-body representations

**Francesco Paesani, UCSD**

- Vibrational spectroscopy from many-body molecular dynamics simulations

**Andrew Taube, D.E. Shaw Research**

- Anton: a computational microscope for millisecond-scale biomolecular simulation

**Andrew Taube, D.E. Shaw Research**

- Developing transferable force fields for specialized hardware

**Martin Bazant, MIT**

- Nonequilibrium Chemical Thermodynamics" & "Phase Separation Dynamics in Li-ion Batteries

**Malcolm Stocks, ORNL**

- Introduction to Multiple Scattering Theory based Korringa-Kohn- Rostoker (KKR) coherent-potential-approximation (CPA) methods for disordered systems with recent applications to High Entropy Alloys

**Mal Kalos, LLNL**

- Quantum Monte Carlo and the Sign Problem

**Eric Neuscamman, UC Berkeley**

- Variational Monte Carlo in Electronic Structure Theory

**Fred Streitz, LLNL**

- Extreme Capability Computing at LLNL

**Sadasivan Shankar, Harvard**

- Multi-level Modeling in Materials
- Materials Design

**Ross Walker, UCSD**

- The Rise of the GPU: From Quake to Simulation Workhorse
- Lights, Computer, Action: GPU Accelerated Molecular Dynamics, from Enzyme Activation to Membrane Dynamics

**Roberto Car, Princeton**

- First principles molecular dynamics

**David Trebotich, LBNL**

- High Resolution Simulation of Multiscale, Multiphysics Flows in Complex Geometries

**Ying Chen, Resselaer Polytechnic Institute**

- Mesoscale Polycrystalline Science: From Microstructures to Properties
- Monte Carlo Modeling at the Mesoscale

**Yosuke Kanai, UNC Chapel Hill**

- First-Principles Modeling of Electron Dynamics
- 1: Real-time TD-DFT and its application to Electronic Excitation Dynamica
- 2: Surface Hopping and its application to Hot Electron Relaxation

**Marcel Baer, PNNL**

- Ab initio DFT: Thermodynamic, rates and properties
- Bulk and interfacial solvation of monatomic and polyatomic anions/acids using DFT

**Jonathan Guyer, NIST**

- Computational Kinetics
- Phase Field Modeling

**Jianzhong Wu, UC Riverside**

- Structural Thermodynamics
- Towards molecular and materials design from first principles

**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

**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

**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

**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

**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