O U R S T A F F
Dr. John Klepeis, Group Leader
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.
Dr. Lorin Benedict
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.
Dr. Fred Fritsch
Computer Science for Equation of State (EOS) data libraries.
Dr. Randolph Hood
The electronic and structural theory of solids and liquids using techniques such as molecular dynamics, density functional theory, and quantum Monte Carlo.
Dr. Alexander Landa
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. Dynamical Mean Field Theory.
Dr. Daniel Orlikowski
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.
Dr. John Pask
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, and half-metals.
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. Robert Rudd
Multi-scale simulation of material behavior including plasticity and fracture. Nanomechanics including simulation of sub-micron scale MEMS (micromachines) and mechanical properties of biological membranes. Concurrent multiscale methodology development including hybrid atomistic/continuum algorithms (MD/FEM) and effective models of multiscale systems (CGMD).
Dr. Per Söderlind
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.
Dr. Philip Sterne
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.
Dr. Meijie Tang
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, CO2, 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. Christine Wu
Electronic structure theory, equations of state, energetic materials research, atomistic simulation of mater under extreme condition, continuum hydrodynamics simulation, coarse grain model, material strength and dislocation dynamics under high pressure, surface and interface science.
Dr. Lin Yang
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.
Affiliated Scientists
Melissa Douthit
Design and development of graphical user interface and data analysis tools. Development of scientific software for applications in condensed matter physics technologies.
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. Byeongchan Lee
Concurrent/hierarchical multiscale modeling; Characteristics of nanoscale structures; Surface energetics and kinetics of metallic materials.
Dr. Andy McMahan
(H Division Senior Scientist)
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
(H Division Senior Scientist)
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.
Lawrence Sanford
Equation-of-state codes. Code optimization. Operating system and compiler issues.
Dr. Eira Seppälä (EOS & Materials Theory Alumna)
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.
Greg Streletz
Computer Science for Equation of State (EOS) data libraries.
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.
LLNL-WEB-404039
