8 March 2011

James Avery new PhD from DIKU (Dept. of Computer Science at KU)

With his dissertation New Computational Methods in the Quantum Theory of Nanostructures James Avery on Tuesday the 8th March 2011 defended his PhD at DIKU.

DIKU contratulates James with his PhD-degree. See pictures and read the abstract below. The dissertation is available from Jette Møller, jettegm@diku.dk, and will be published on this homepage.


Chairmain of the assessment committee Associate professor Torben Mogensen introduces James Avery
 

 
Assessment Committee::

Chairman: Associate Professor Torben Ægidius Mogensen, DIKU,
Associate Professor Kristian Sommer Thygesen, DTU Physics
Professor Jerry Bernholc, North Carolina State University, Center for High Performance Simulation

Academic supervisor: Stig Skelboe is visible behind the committee.

 
James Avery på slap line

Abstract : 

The wave equations for matter in principle allow us to calculate from first principles almost any property that is covered by our current understanding of physics, chemistry, or indeed biology, by using only a few fundamental laws of nature. However, Solving the Schrödinger or Dirac wave equations, even by approximation, remains a formidable task:
For N-electronic systems, they are partial differential equations of 3N spatial variables and N spin variables, and interelectron interaction prevents separation of variables. Modeling even a single atom is a many-dimensional problem, and the computational complexity grows explosively with the number of particles. Nanosystems in turn consist of hundreds to thousands of atoms. This regime is particularly difficult to treat: The systems are small enough that detailed quantum effects are important, but much too large for most conventional quantum theoretical methods to be feasible. A great deal of care must therefore be applied when constructing computational methods for simulating such systems.

The thesis details the development of three new computational methods for efficient electronic structure calculations on nano-sized systems.

For an electronic copy of the thesis, please contact Jette Møller, jettegm@diku.dk