Duke University | Pratt School of Engineering

Welcome to Ab Initio Materials Simulations (AIMS) at Duke!

Welcome to the AIMS Group at Duke!  

The Ab Initio Materials Simulations group at Duke University is headed by Dr. Volker Blum, Associate Professor, MEMS Department and Center for Materials Genomics.

Our focus is to predict the properties of real materials - known ones and those that are not yet known - using computers and the basic mathematical "first principles" that govern the world around us: the laws of quantum mechanics and "multiscale models" based on it. We create the infrastructure to do so, and we work on specific high-value materials problems - either on our own, or with other groups (theory and experiment) around the world.

The picture on the left shows the short version of Schrödinger's Equation, and a cartoon of a graphene film grown on an SiC substrate, which we recently addressed in Physical Review Letters 111,065502 (2013).

The group's work is based on the internationally used and developed  "FHI-aims" code for molecular and materials simulations, of which Volker Blum is coordinator and lead developer. This is an accurate, all-electron electronic structure code that scales efficiently to system sizes up to thousands of atoms, and to computers with (ten)thousands of CPU cores.

Much of our vision is summarized in Volker's New Faculty Lecture, available on Duke's Youtube channel by following the link.


If you are interested in undergraduate, graduate or post-doctoral research experience in an exciting field embedded within an international community of colleagues, contact us. If you are excited about computational science applied to materials research and if you are comfortable with computational methods and tools, we would love to hear from you!


Volker Blum ∙ MEMS Department ∙ Center for Materials Genomics
1111 Hudson Hall, Box 90300 ∙ Duke University ∙ Durham, NC 27708 ∙ USA
Phone: +1 (919) 660 5279 ∙ E-mail volker.blum <at> duke.edu