The focus of the Quantum Simulations Group is to predict, validate and understand materials properties through the development and application of predictive computational techniques, particularly in the area of quantum simulations. Find out more about our individual focus areas by clicking the links below:

Extreme conditions

• High pressure fluids and solids
• Phase transitions
• Planetary science

Energy

• Photo-electrochemical water splitting
• Hydrogen storage
• Carbon-based supercapacitors
• Li-ion battery solid-electrolyte interphase
• Thin-film solar cells
• CO₂ sequestration and conversion

Real materials modeling

• Radiation detection
• Qubit materials
• Optical glass
• High-fluence infrared filters

Theory and methods

• Quantum Monte-Carlo
• Path integral methods
• Non-adiabatic molecular dynamics
• Qbox: Massively Parallel First-Principles Molecular Dynamics
• Discontinuous-Galerkin molecular dynamics
• High Temperature Density Functional Theory Molecular Dynamics

Service to energy research community via DOE Energy Materials Network (EMN)

• HydroGEN consortium
• HyMARC consortium

Crystal growth and radiation detection material development facility

• Organic crystals
• Plastic scintillators