A team of researchers led by Marco Govoni attended the Argonne GPU Hackathon
, a multi-day event pairing domain scientists with experienced GPU mentors to help developers accelerate their own codes on graphics processing units (GPUs). Several MICCoM codes are currently being optimized for state of the art GPU architectures.
Marco Govoni, Francois Gygi, and Giulia Galli have been awarded 1,200,000 Theta node-hours to advance the design of novel materials for both solar cell devices and quantum platforms, including sensors. The award is through the U.S. Department of Energy (DOE) Office of Science Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program
, which has awarded allocations of supercomputer access to 51 high-impact computational science projects for 2021. The simulations of electronic excited state properties of heterogeneous materials—including defects and interfaces—couple first-principles molecular dynamics and electronic structure methods beyond density functional theory, as implemented in the Qbox and WEST codes open-source code.
The WEST team is participating in a 1-day workshop that aims at showcasing the landscape of container technologies and the concepts related to them targeting massively parallel calculations. Containers offer a way to package software applications and workflows to make them reproducible, shareable, and portable. The focus of this workshop, organized by UChicago’s Research Computing Center, is to facilitate the use of containers on HPC resources, providing examples of creating containerized MICCoM applications, including WEST, and using the singularity runtime to run native singularity images and make compatible the use of Docker containers.
Marco Govoni receives the DOE Early Career award
from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Theoretical Condensed Matter Physics program. The awarded project is titled "Optical Control of Spin-polarization in Quantum Materials", and aims to enable the development of robust solid-state qubits as building blocks for applications in quantum sensing, quantum communication, and quantum computing. This highly competitive award supports the computational study of electronic states of defects in semiconductors using the WEST code. The project harnesses pre-exascale simulations that incorporate elements of machine learning and quantum computing in order to study optically activated processes and understand how the local environment tunes the properties of spin defects. [Argonne news]
The paper entitled Quantum simulations of materials on near-term quantum computers
has been accepted on npj Computational Materials
. We wrapped up calculations performed on a quantum computer and showed that they yield results in agreement with those obtained with exact diagonalization on classical architectures, paving the way to simulations of realistic materials on near-term quantum computers. Our hybrid classical-quantum method is based on a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory. We demonstrate the accuracy and effectiveness of the approach by investigating several defect quantum bits in semiconductors that are of great interest for quantum information technologies. [Argonne news]
The class “Applied Scientific Computing in Molecular Engineering” taught by Marco Govoni at the University of Chicago aims at developing the next generation of computational scientists. This course provides hands-on practical training in scientific computing with a focus on applications to molecular engineering. The course provides: (i) training in core programming concepts and basics of good software development practices, (ii) advanced programming topics in CPU and GPU parallel programming and quantum computing, exploring their use through practical examples.
The project, “Advanced Materials Characterization with AI-informed Computation,” led by MICCoM PI Marco Govoni has been selected for the 2019-2020 Argonne Leadership Computing Facility Data Science Program (ADSP)
at Argonne National Laboratory. ADSP connects leading researchers with ALCF scientists to push the state-of-the-art in machine learning, workflows, data analysis, and algorithmic development. The awarded project will aim to develop an AI-informed computational framework around the WEST
codes that integrates machine learning into existing workflows, thereby enabling the prediction of spectroscopic signatures of materials with fast turnaround.
The U.S. Department of Energy announced that it will invest $32 million over the next four years
to accelerate the design of new materials through use of supercomputers. WEST is part of MICCoM
, one of the seven awarded centers.
WEST has been accepted as a Tier 1 NESAP
application. The National Energy Research Scientific Computing (NERSC) Center has announced the latest round of NERSC Exascale Science Application Program (NESAP) teams that will focus on simulation, data analysis, and machine learning applications to prepare workloads for NERSC’s next supercomputer, Perlmutter.
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).