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.
Matter Under Extreme Conditions
Recent advances in both experimental techniques and sophisticated theoretical methods have resulted in the discovery of fascinating new properties of materials under high pressure. In many instances, measurements alone are insufficient for a complete understanding of the emerging new phenomena. In such cases, ab initio methods have proven to be a useful complement for resolving ambiguities. First principles methods are also especially valuable for the prediction of properties where measurements do not yet exist.
Our investigations on fluids, solids and interfaces are aimed at: (i) predicting and characterizing structural, electronic and dynamical properties of materials under extreme conditions by using a combination of different theoretical methods, including density functional theory, quantum Monte Carlo methods, quantum molecular dynamics and density functional perturbation theories; (ii) the development of algorithms and codes to model complex chemical reactions under pressure, by building on existing ab initio techniques.
Click on one of the projects below for more infomration on our high-pressure research:
Melting
Static Compression of Solids
Fluids
Nanomaterials
The QSG group contributes to LLNL nanoscience development through a combination of highly accurate ab-initio simulations and cutting edge experiments. This development involves nanoscience research projects at each stage in the development of nanotechnology. Our projects include studying the synthesis of nanomaterials, functionalizing their surfaces, characterizing their properties, studying nanomaterials solvated in water and predicting their nanomaterial performance in applications.
UCRL-WEB-224160
