Recent Developments in Conquest: Million Atom DFT and Constrained DFT

Date & Time
29 June (Mon) 15:30 - 17:00
8F large seminar room (8階中セミナー室), SENGEN site
Dr. David Bowler
Department of Physics & Astronomy, University College London (UCL)
Recent Developments in Conquest:Million Atom DFT and Constrained DFT
I will give a description of the linear scaling DFT code Conquest, which has been developed at UCL and NIMS. In particular, I will present recent results on the scaling of the code, and show that it scales perfectly to over 4,000 cores and 2,000,000 atoms on modern high-performance computers. This demonstrates the potential of DFT to address systems of millions of atoms.
I will also discuss the implementation of constrained DFT within the code, and give details of how this method can be used to calculate charge transfer and excitation properties of systems using DFT. I will discuss plans for the application and development of Conquest.
Dr. Yoshitaka Tateyama(館山佳尚)