The Quantum Simulations Group

The Quantum Simulations Group (QSG) specializes in combining state-of-the-art quantum simulation approaches with large-scale computing resources to validate, understand and predict the properties of materials that are relevant to the national security missions of LLNL.  The combination of high performance computing with advanced quantum simulations enables the accurate prediction of a wide range of materials properties and opens up the possibility to discover new materials with specific targeted properties or to examine states of matter that are difficult to access experimentally. The current major research areas within the QSG includes the development and use of quantum simulations to determine the equation of state of materials under extreme conditions, the discovery and optimization of materials for energy technologies, the construction of realistic materials models for applications such as radiation detection, quantum computing, and optical materials, and the continual development of advanced theoretical models for electronic structure.