NERSCPowering Scientific Discovery Since 1974

BerkeleyGW2013

November 22, 2013

Looking for BerkeleyGW 2014 - please go https://www.nersc.gov/users/training/events/berkeleygw2014/

 

Description

This event is a workshop, with hands-on user sessions, on the GW and GW-BSE approaches using the BerkeleyGW package will be held November 22-23, 2013, at the Lawrence Berkeley National Lab in the NERSC Facility in Oakland, California.  The target audience for the workshop are graduate students, postdocs, and researchers who are interested in learning about or sharpening their skills onab initiocalculations of many-electron effects in excited-state properties of condensed matter.

The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk crystals to molecules and nanostructures such as slabs, sheets, tubes, wires, and dots. The package takes as input the mean-field results from commonly available electronic structure codes such as the Kohn-Sham DFT eigenvalues and eigenvectors computed with PARATEC, PARSECQuantum ESPRESSOSIESTA, Octopus, or TBPW (aka EPM). 

The two-day workshop will cover basic GW/BSE theory, features of the BerkeleyGW package, and detailed examples of using the BerkeleyGW package in conjunction with the above mentioned DFT packages. In particular, connections to the real-space code PARSEC and planewave code PARATEC are made.

There is no registration fee, but attendees must apply. (UPDATE: Attendance at workshop is at capacity. No more applications will be accepted).

Instructors:

Andrew Canning, LBNL, Jack Deslippe, LBNL, Felipe Jornada, UC Berkeley, Johannes Lischner, UC Berkeley, Steven G. Louie, UC Berkeley, Jaime Souta, UT Austin, Diana Qiu, UC Berkeley, David Strubbe, MIT, Sahar Sharifzadeh, LBNL, Derek Vigil, UC Berkeley

Location:

NERSC offices at the Lawrence Berkeley National Laboratory Oakland Scientific Facility.  Address – 415-20th Street, Oakland, CA.   (Directly on top of the 19th Street BART Station.)

Schedule and Presentations:

Friday, November 22

Morning Session
08:30-09:00 Registration
09:00-9:45 Introduction to GW/BSE: Theories, applications, and challenges. (Steven G. Louie)
09:45-10:30 An overview of BerkeleyGW: Features and workflow. (Jack Deslippe)
10:45-11:15 Introduction to PARSEC: Methods, algorithms, and examples. (Jaime Souta)
11:15-11:45 User experience: Molecular Foundry usage of BerkeleyGW. (Jeffrey B. Neaton)

11:45-12:45 Lunch (Discussion on PARATEC by Andrew Canning)

Afternoon Session

12:45-13:15 Discussion on BerkeleyGW calculations of Semiconductors and Metals. (David Strubbe)
13:15-14:45 Practical BerkeleyGW session I – Si. (Hands-on with real time Q&A - Led By David Strubbe)) Run Files
15:00-15:30 Discussion on Convergence Issues in BerkeleyGW – Presentation/Discussion I. (Derek Vigil)
15:30-16:00 Practical BerkeleyGW session II – Convergence in BerkeleyGW. (Hands-on with real time Q&A Led by Derek Vigil) Run Files
16:00-16:30 Practical BerkeleyGW session III - Sodium. (Hands-on with real time Q&A Led by Johannes) Run Files

Saturday, November 23

Morning Session
09:00-9:30 Discussion on BSE in BerkeleyGW – Presentation/Discussion. (Felipe Jornada)
09:30-10:30 Practical BerkeleyGW Session IV - Absorption spectrum of Silicon. (Led by Felipe Jornada) Si Run Files LiCl Run FIles
10:45-11:45 Practical BerkeleyGW Session V - BSE Convergence (Led by Diana Qiu) Run Files

11:45 - 12:45 Lunch. Q&A Lunch discussion.

Afternoon Session

12:45-13:15 Quasiparticle and optical calculations of reduced dimensionality materials. (Sahar Sharifzadeh)
13:30-15:15 Practical BerkeleyGW Session VI - Reduced Dimensional Systems. Sheets and Molecules. (Lead by Sahar Sharifzadeh and Diana Qiu) Run Files
15:15-16:00 Discussion: When things go wrong. (Derek Vigil)

16:00 Wrap-Up (Jack Deslippe)

Recommended Hotel:

 http://www.marriott.com/hotels/travel/oakdt-oakland-marriott-city-center/ - This is one BART station away from the Workshop venue.

Other hotels near BART stations, particular downtown Berkeley (e.g Shattuck Hotel), will work.