The Quantum Simulations Group develops and uses state-of-the-art quantum simulation tools to predict new materials with target properties (e.g., novel nanostructures) and to investigate states of matter difficult to access experimentally (e.g., dynamical and extreme conditions).

Our research is focused the use of quantum simulation tools to predict the properties of materials under extreme conditions and at the nanoscale:
 
Matter under extreme conditions
Nanomaterials
Water and Aqueous Solutions
 
We use a range of quantum simulations approaches to provide predictive modeling with controllable accuracy. Our goal is to solve the Schrodinger equation in the most accurate and efficient manner possible. This allows us to address a number of challenging problems and to compare our computational predictions directly with experiments.
 
UCRL-WEB-224160