EOS and Materials Theory Group Staff
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.
Daniel Åberg
Ab initio calculations with applications in point defects and electron transport properties in semiconductors, electronic structure of platinum-metal nitrides and actinide systems and optical properties of rare-earth ions in host lattices.
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. 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. Actinides and nuclear materials (fuels). Critical materials (rare earths).
- Mechanisms of phase transitions, deformation behavior of metals, grain boundary phase transitions in metals, stability of defects in opto-electronic materials and high temperature ceramics, mechanisms of sintering of nanoparticles.
- Computational method development: free energy surface sampling methods, methods to study rare transition events, machine learned interatomic potentials.
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. 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. Fei Zhou
Computational materials physics and materials informatics, for applications in energy storage, nuclear fuels, rare earth materials, and strongly correlated materials.
Affiliated Scientists
Dr. Fred Fritsch
Computer Science for Equation of State (EOS) data libraries. Development and maintenance of interpolation algorithms in the LIP library.
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. 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. 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 Lorin X. Benedict
