Density functional theory cluster and computational support

High Performance Computer cluster (44 cpu’s) and state-of-the-art expertise providing realistic calculations of the full quantum structure of solids, using a variety of open-source as well as in-house developed software (‘all electron codes’: wien2k, lmto, elk, fleur; ‘pseudopotential codes’: vasp, siesta, abinit; ‘Many-body code’). We use ab-initio methods of Density Functional Theory (DFT) supplemented with some aspects of electron correlation. Rapid advances in basic theory and new algorithms have made it possible to study larger systems and obtain unique, non-empirical information about structural, electronic, vibrational and transport properties of solids, surfaces, and interfaces. Also accessible are dynamical processes, such as diffusion on the surface or through an interface, which can be used to study the basic mechanisms in material preparation and growth in both bulk and film form.

http://lisa.phas.ubc.ca

Contact Information

Ilya Elfimov

elfimov@phas.ubc.ca

(604) 822-1325

2355 East Mall
Vancouver, BC V6T1Z4