NERSCPowering Scientific Discovery Since 1974

BerkeleyGW2014

bgw logo

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 19-21, 2014, near 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 here.

Application:

Apply here.

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:

OCC Conference Center
500 12th Street, Suite 105
Oakland California

Near 12th St. BART Station. One stop away from NERSC offices in Oakland. 

Schedule and Presentations:

Wednesday, November 19

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 1.1: Features, workflow and whats new. (Jack Deslippe)
10:45-11:15 Introduction to PARSEC: Methods, algorithms, and examples. (Jaime Souta)
11:15-11:45 User experience: Recent 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)
13:15-15:15 Practical BerkeleyGW session I – Si. (Hands-on with real time Q&A - Led By David Strubbe))
15:15-15:45 Discussion on Convergence Issues in BerkeleyGW – Presentation/Discussion I. (Derek Vigil)
15:30-16:30 Practical BerkeleyGW session II – Convergence in BerkeleyGW. Static-Remainder. (Hands-on with real time Q&A Led by Derek Vigil)
16:00-16:30 Practical BerkeleyGW session III - Sodium. (Hands-on with real time Q&A Led by Johannes)

Thursday, November 20

Morning Session
09:00-9:30 Discussion on BSE in BerkeleyGW, What's New – Presentation/Discussion. (Felipe Jornada)
09:30-11:30 Practical BerkeleyGW Session IV - Absorption spectrum of Silicon. (Led by Felipe Jornada)11:30 - 12:30 Lunch. Q&A Lunch discussion.

Afternoon Session
12:45-13:45 Practical BerkeleyGW Session V - BSE Convergence (Led by Diana Qiu)
13:45-14:15 Quasiparticle and optical calculations of reduced dimensionality materials. (Sahar Sharifzadeh)
14:15-16:15 Practical BerkeleyGW Session VI - Reduced Dimensional Systems. Sheets and Molecules. (Lead by Sahar Sharifzadeh and Diana Qiu) Run Files

Friday November 21st
9:00-9:45 Discussion: When things go wrong. (Derek Vigil)
9:45:11:00 Hands on Sessions
11:00 Q&A and Wrap-Up (Jack Deslippe and Steven Louie)

Recommended Hotel:

 http://www.marriott.com/hotels/travel/oakdt-oakland-marriott-city-center/ - This is very near the Workshop venue.

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