David Strubbe, postdoctoral associate, materials science and engineering
Enrollment: Unlimited: Advance sign-up required
Sign-up by 01/08
Attendance: Participants welcome at individual sessions
Prereq: see description
In this series of 4 hands-on sessions, we will learn how to use two software packages for ab initio electronic-structure calculations in condensed-matter physics, materials science, and chemistry research. Simulations will be run on supercomputers at NERSC and local machines. Both codes are free and open-source, and adapted to massively parallel computation.
The first two sessions will use Octopus, a real-space code for density-functional theory (DFT) for ground-state properties and time-dependent DFT (TDDFT) for excited-state properties. It is aimed primarily at molecules, though it is also applicable to crystals, nanostructures, or model systems.
The second two sessions will use BerkeleyGW, a plane-wave code for many-body perturbation theory, applicable to materials from bulk crystals to molecules and nanostructures such as slabs, sheets, tubes, wires, and dots. It calculates quasiparticle energies (i.e. band structure or HOMO/LUMO etc.) in the GW approximation, and the optical spectrum with the Bethe-Salpeter Equation. Output from a DFT code (e.g. Octopus, Quantum ESPRESSO, etc.) is used as input.
Contact instructor to sign up for the tutorials.
Installation of Octopus and BerkeleyGW on your laptop or a cluster may be helpful. See Course website for help on this.
Pre-requisites:
Sponsor(s): Materials Science and Engineering
Contact: David Strubbe, 13-4066, 617 324-9613, DSTRUBBE@MIT.EDU
| Jan/12 | Tue | 02:00PM-05:00PM | 8-119 |
| Jan/14 | Thu | 02:00PM-05:00PM | 8-119 |
| Jan/19 | Tue | 02:00PM-05:00PM | 8-119 |
| Jan/21 | Thu | 02:00PM-05:00PM | 8-119 |