Dr José María Escartín Esteban

My research involves the study of a variety of many-body quantum systems, mostly displaying electronic degrees of freedom, using a number of techniques and numerical methods. At the moment, I am interested in the study from first principles of doped semiconductor nanocrystals. In order to accurately describe these systems, which may have thousands of atoms, we use and develop ONETEP, a linear-scaling code for quantum-mechanical calculations based on density-functional theory. During my appointment I will work on both methodological and computational developments of ONETEP, mainly and respectively the inclusion of spin-orbit effects and the porting of the code to general-purpose graphical processing units. Besides, I am collaborating with my previous research group on the first implementation of Time-Dependent Current-Density Functional Theory (TDCDFT) in real time and three spatial dimensions.
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