Our paper, The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
, is published in Nature Materials
. Three major factors determine the chemical reactivity of WO3
interfaced with water: the presence of surface defects, the dynamics of excess charge at the surface, and finite temperature fluctuations of the surface electronic orbitals.
Marco Govoni presented the talk Coupling first principles molecular with advanced sampling and many body perturbation theory codes at the Symposium on Materials Genome Towards Exascale, held in Spetses (Greece), June 10-15 2018.
Marco Govoni presented an invited talk at the APS March Meeting 2018 (Los Angeles) on a wide range of method developments in electronic structure! Opening the session: Petascale Science and Beyond: Applications and Opportunities for Materials, Chemical, and Bio-Physics III.
The new version of WEST (version 2.0.0) features the addition of tools for post-processing electronic structure properties computed with WEST. The WESTpy project aims at collecting a set of Python scripts that facilitate data visualization and extraction from WEST output files. It is possible to get the latest snapshot of WEST via anonymous access to the WEST subversion repository, or through direct download of the source files.
The WEST development team participated in the Intel Xeon Phi User Group 2016 Annual US meeting (IXPUG2016). In this workshop, experts from around the world meet at Argonne National Laboratory, share experiences with Xeon Phi-based systems, and learn how to optimize software for manycore machines.
The WEST development team participated in the ALCF Theta ESP Hands-On Workshop. In this workshop, developers from the ALCF's Theta Early Science Program (ESP) projects get access to the new Theta supercomputer to work on porting, benchmarking, and optimizing their applications. The event includes two half-days of instruction from Intel and Cray on their development and systems software.
The WEST development team participated in the Argonne Training Program on Extreme-Scale Computing (ATPESC) which provides intensive, two-week training on the key skills, approaches, and tools to design, implement, and execute computational science and engineering applications on current high-end computing systems and the leadership-class computing systems of the future.
With a computational project based on the cutting-edge scientific softwares -- including WEST -- Marco Govoni, Alex Gaiduk, and Hosung Seo received a 2016 ASCR Leadership Computing Challenge (ALCC) award obtaining 53.7 Millions hours on MIRA at ANL.
WEST has been successfully compiled on the 2nd Generation Intel® Xeon Phi™ processor, code-named Knights Landing (KNL) and work is currently underway with ALCF staff to optimize it’s performance in a Theta ESP project.
Our paper Photoelectron spectra of aqueous solutions from first principles, by Alex P. Gaiduk, Marco Govoni, Robert Seidel, Jonathan Skone, Bernd Winter, and Giulia Galli was published in the Journal of the American Chemical Society (2016) (link).
New release: WEST includes option to obtain optical coefficients of solids and molecules, including local field effects.
WEST is featured in the 2015 Annual Report of the University of Chicago's Institute for Molecular Engineering.
MICCoM (Midwest Integrated Center for Computational Materials) is one the three Computational Materials Sciences centers funded by DOE. MICCoM is established at Argonne National Lab and is led by Prof. Giulia Galli. MICCoM's mission is to develop open-source advanced software tools to help the scientific community model, simulate and predict the fundamental properties and behavior of nanoscale and mesoscale materials for energy conversion technologies — including metastable materials assembled far from equilibrium conditions. WEST and Qbox are the softwares for quantum simulations involved in the center. [DOE announcement]
Press releases by ANL, UChicago, and IME.
The Argonne Leadership Computing Facility (ALCF), a DOE Office of Science User Facility, has selected the project “First-Principles Simulations of Functional Materials for Energy Conversion” as one of the six projects for its Theta Early Science Program (ESP), a collaborative effort designed to help prepare scientific applications for the architecture and scale of the new supercomputer. The proposal – led by Giulia Galli (U.Chicago & ANL), with co-PIs Marco Govoni (ANL) and Francois Gygi (UCD) – will combine ab initio molecular dynamics (Qbox code) and post-density functional theory methods (WEST code) to optimize properties of nanostructured materials for use in solar and thermal energy conversion devices at an unprecedented level of accuracy. The ultimate goal is to provide a truly predictive tool for device performance within a Materials Genome Initiative design framework.
With a computational project based on the cutting-edge scientific softwares -- including WEST -- Marco Govoni received a 2015 ASCR Leadership Computing Challenge (ALCC) award obtaining 75 Millions hours on MIRA at ANL.
As part of our software optimization activities, the WEST development team participated at the Mira Performance Boot Camp 2015 held at Argonne National Laboratory (May 19-21), where the routines that manage parallel I/O in WEST have been profiled and improved, obtaining a +10% speedup on 131072 cores of the BG/Q machine Mira. The WEST team acknowledges fruitful discussions with Christopher Knight at ALCF.
The WEST paper "Large Scale GW Calculations", by Marco Govoni and Giulia Galli has been selected to be featured in ACS Editors’ Choice, in addition to being published in Journal of Chemical Theory and Computation.
With a computational project based on the cutting-edge scientific softwares -- including WEST -- Giulia Galli and Francois Gygi received a 2015 Incite award obtaining 180 Millions hours on MIRA at ANL.
The WEST development team participated at the Mira Performance Boot Camp 2014 held at Argonne National Laboratory (May 20-22).