Development and application of first-principles all-electron density functional and semi-empirical tight-binding techniques to the electronic structure of surfaces and interfaces, semiconductors, f-electron materials, wide bandgap insulators, nanoparticles, intermetallic compounds, and materials at high pressure.

Equation of state and phase diagrams of materials, optical properties of systems in extreme conditions of pressure and temperature, many-electron effects in optical properties of bulk solids and nanostructures, physics of strongly coupled plasmas.

Theoretical solid-state physics applied to disordered substitutional alloys, magnetism of transition-metal alloys, systems with reduced symmetry, transport properties, multiple-scattering theory-Green function techniques, and systematic treatment of correlation in solids.

The electronic and structural theory of solids and liquids using techniques such as molecular dynamics, density functional theory, and quantum Monte Carlo.

Liquid and amorphous metals and alloys. Structure and thermodynamic properties of metal surfaces and interfaces. Bulk and surface phase transitions. Ab initio calculations of structural, electronic and magnetic properties of solids.

Fundamental thermal and mechanical properties of materials using first-principle and atomistic techniques, evaluation of hydrodynamic models with experimental data, encompassing phase stability and transitions, environmental effects, like hydrogen, upon metal systems with emphasis given towards host systems for hydrogen storage.

Development of ab initio electronic-structure methods, positron calculation algorithms and implementations, and numerical methods. Finite-element methods; large-scale iterative eigen-solution, linear system solution, and optimization methods. Application of ab initio methods to defects, quantum structures, surfaces, and bulk materials. Transition-metal compounds, actinides, magnetic semiconductors, half-metals, and solid-liquid interfaces.

Electronic structure theory applied to transition, rare-earth and actinide materials. This include equation-of-state, pressure-induced structural transitions and volume collapses, theory of correlated phases at expanded volumes, and elastic constants at ambient and elevated pressures.

First principles calculations of structural and electronic properties of solids. Positron annihilation in metals and insulators. Structural, electronic and magnetic properties of intermetallic alloys, rare earths, and actinides. Electron-electron interactions in solids.

Atomistic simulations of defect structures in bcc metals. Computer simulations of classical and quantum systems using molecular dynamics and quantum molecular dynamics methods. Electronic and magnetic properties of actinides. Algorithm development on massively parallel processor platforms.

Computational materials physics and materials informatics, for applications in energy storage, nuclear fuels, rare earth materials, and strongly correlated materials.

**Dr. Laurent Dupuy** (EOS & Materials Theory Alumnus)

Multiscale simulation of material behavior with an emphasis on plasticity. Molecular dynamics simulation of ductile fracture in metals. Development of multicale method including a mixed atomistic/continuum algorithm at finite temperature (Quasicontinuum).

**Dr. Fred Fritsch**

Computer Science for Equation of State (EOS) data libraries. Development and maintenance of interpolation algorithms in the LIP library.

**Dr. Byeonqchan Lee** (EOS & Materials Theory Alumnus)

Concurrent/hierarchical multiscale modeling; Characteristics of nanoscale structures; Surface energetics and kinetics of metallic materials.

**Dr. Andy McMahan**

Dynamical Mean Field Theory calculations of the properties of strongly correlated materials. Local-density predictions of the high pressure properties of solids, including phase transitions, as well the properties of novel energetic and cuprate materials. Tight-binding total energy representations.

**Dr. John Moriarty**

Theoretical condensed-matter and materials physics. Electronic structure, quantum-based interatomic potentials, and the atomistic simulation of materials properties. High-pressure physics, structural phase transitions, melting, and equation of state. Defects, mechanical properties, and multiscale materials modeling.

**Dr. Francis Ree**

Modeling denaturation of DNA, coagulation kinetics and stability of carbon clusters, liquid-liquid transition at high pressure, statistical mechanical theory of solid and liquid, thermodynamics of reactive mixtures such as plastics, foams, water, and high explosives,large-scale classical and quantum mechanical calculations, Raman frequencies of hydrocarbons under pressure.

**Dr. Eira Seppälä** (EOS & Materials Theory Alumnus)

Dynamic fracture and plasticity in metals. Atomistic molecular dynamics simulations of dislocations and void growth in metals under strain. Statistical physics of random systems: ground state structure, excitations, and domain walls in random Ising magnets, random elastic manifolds, percolation, and fracture in disordered systems. Exact optimization algorithms applied to random systems.

**Dr. Meijie Tang** (EOS & Materials Theory Alumnus)

Multiscale modeling of materials behavior; three dimensional dislocation dynamics simulation of crystal plasticity and dislocation microstructure evolution; linking length and time scales; crystalline defects and radiation damage; stress induced structural transition; solid state amorphization.

**Dr. Mat van Thiel**

Formulation of semiempirical equations of state of simple molecules and explosives. Shock wave measurements on hydrogen, inert gases, CO_{2}, etc. Kinetics of atomic Cl recombination. Infrared spectroscopy of unstable molecules.

**Dr. Nick Winter**

Development and application of first principles electronic structure methods, spectroscopy of transition metal ions, magnetism of alloys, ligand exchange reactions, carbon nanoparticles, plasticity of molecular crystals.

**Dr. David Young**

Developing new theoretical EOS models; producing new EOS tables for LLNL and other users; and consulting on the development of EOS software.

Maintained by Randolph Q. Hood