Graduate students Mykyta Onizhuk and Yu Jin have advanced to PhD candidacy in the Department of Chemistry at University of Chicago. They are both in Giulia Galli's group, and work in part on MICCoM code development.
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 and Qbox codes that integrates machine learning into existing workflows, thereby enabling the prediction of spectroscopic signatures of materials with fast turnaround.
MICCoM held an All-Hands meeting at Argonne National Laboratory on Nov. 4, 2019. All MICCoM PIs and participants met to discuss current work and future directions of the center. Presentations included talks on MICCoM software developments as well as applications of codes.
The Journal of Chemical Physics paper from the group of MICCoM researcher Francois Gygi, titled "Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional," uses the SCAN density functional to study structural and electronic properties of water with robust statistics. The simulations include Raman and IR spectroscopy, showing consistently improved correspondance with experimental data at moderate computational cost. All simulation data generated in the study is available at http://www.quantum-simulation.org/reference/h2o/scan330/index.htm. The newly-implemented SCAN density functional is available in the newest version of the Qbox code.
Giulia Galli has been awarded the 2019 Feynman Theory Prize from the Foresight Institute, a think tank focused on molecular manufacturing. Every year, the Foresight Institute honors two researchers that make groundbreaking strides in nanotechnological development. She was recognized for significant contributions to the development of theoretical methods to simulate nanomaterials at the atomic level, with a focus on semiconductor nanoparticles and carbon-based systems. Galli received her award from Sir James Fraser Stoddart, 2016 Nobel Laureate in Chemistry, and Steve Burgess, president of the Foresight Institute, at an event in Evanston, IL., on September 30.
There are several open positions at MICCoM. We are looking for a postdoctoral candidate to perform research related to the development and experimental validation of computational models exploring new spin defects physics in optically active quantum systems. We are also hiring two software scientists for development and deployment of MICCoM codes and analysis codes for advanced sampling, molecular dynamics and electronic structure calculations. For more information, see our page on job opportunities.
AI technology is increasingly being used for everything from scanning the skies for supernovae to finding new drugs from millions of potential combinations and developing a deeper understanding of the complex phenomena underlying the Earth’s climate. In this story, Prof. Andrew Ferguson asks how using physical laws as inputs to artificial intelligence algorithms could accelerate discovery of new materials. Ferguson is also involved in the new UChicago Center for Data and Computing.
Qbox 1.68.0 (http://qboxcode.org) includes the SCAN meta-GGA density
WEST v4.0.0 (http://www.west-code.org/) has the following new features:
- Added client/server mode
- Added coupling to Qbox code (http://qboxcode.org)
- Added python3 interface
- Simplified the input format (now accepting both JSON and YAML formats)
- Expanded documentation
Qresp v1.2.0 (http://qresp.org/) has the following new features:
- Updated Curator UI
- Added Preview Functionality
- Added Share Functionality
- Changed configuration scheme
- Added sections into Qresp explorer
- Removed ssh connection and added Zenodo & HTTP connections
- New unit tests
The Physical Review X paper from the group of MICCoM researcher Juan de Pablo, titled "Emergence of Radial Tree of Bend Stripes in Active Nematics," uses experiments and hydrodynamic simulations to study the emergence of bend stripes, which arise as spontaneous undulations of the director field in circularly aligned lyotropic liquid crystals doped with bacteria. These liquid crystals may find application in a variety of display technologies. The hydrodynamic simulations of liquid crystals were conducted with MICCoM software COPPS.
The US Department of Energy has announced a $32 million investment to accelerate the design of new materials through use of supercomputers. The funding supports the renewal of the Midwest Integrated Center for Computational Materials (MICCoM) as well as six other projects at national laboratories and universities. These projects will develop widely applicable open source software utilizing DOE’s current leadership class and future exascale computing facilities. Projects will provide software platforms and data for the design of new functional materials with a broad range of applications, including alternative and renewable energy, electronics, data storage and materials for quantum information science. The archived site from MICCoM's first four years may be found at: http://miccom-center.org/1
The University of Chicago announced a $100 million commitment from the Pritzker Foundation to support the new Pritzker School of Molecular Engineering, becoming the first university in the United States with a school dedicated to this emerging field. The new school builds on the success of efforts by the University and Argonne National Laboratory, which partnered in 2011 to establish the Institute for Molecular Engineering. MICCoM will work closely with the new school on research collaborations.
Dr. Govoni presented the highlight talk entitled “Qresp, a tool for curating, discovering and exploring reproducible scientific papers” at the Swiss Federal Institute of Technology Lausanne (EPFL). The keynote focused on outstanding problems (and proposed solutions) in sharing reproducible workflows in computational materials science. Qresp has previously been featured by UChicago News.
Prof. Galli gave the keynote address of the 2019 Nelson W. Taylor Lectureship in Materials Science and Engineering at Penn State University. Her talk was titled “Asking ‘why’ matters to predict the future,” and focused on insights and first principles predictions of material properties relevant to energy conversion processes and quantum information technologies.
The National Energy Research Scientific Computing (NERSC) center has awarded MICCoM codes WEST (Tier 1; PI: M. Govoni) and Qbox (Tier 2; PI: F. Gygi) early access and resources on the next-generation Perlmutter Architecture through the NERSC Exascale Science Application Program (NESAP). The new Perlmutter system will be built for NERSC at Lawrence Berkeley National Laboratory, and delivered in late 2020.
The Science Advances paper from the group of MICCoM researcher Juan de Pablo, titled "Electronic Structure at Coarse-Grained Resolutions from Supervised Machine Learning," uses artificial neural networks and coarse-graining to compute electronic structure across various conformations. The method finds application in the molecular engineering of organic, flexible electronics.
The U.S. Department of Energy (DOE) and Intel Corporation will build the first supercomputer with a performance of one exaFLOP in the United States. Auora will combine unprecedented processing power with the growing potential of artificial intelligence to help solve the world’s most important and complex scientific challenges. The announcement has been highlighted in UChicago News, the Chicago Tribune and the New York Times.
Galli was the recipient of the APS David Adler Lecturship Award in Materials Physics . She delivered a talk featuring several MICCoM codes, titled "Sorting through messy semiconductors with first principles calculations." She is pictured together with fellow APS prize recipients Julia Mundy (George E. Valley, Jr. Prize) and Claudia Felser (James C. McGroddy Prize for New Materials).
The Scientific Data paper by MICCoM researchers including Giulia Galli, Marco Govoni, and Juan de Pablo, is titled "Qresp, a tool for curating, discovering and exploring reproducible scientific papers." Qresp offers a distributed model for intuitive documentation of codes, curation of workflows, and publishing of computational data. It is the cornerstone of the MICCoM data effort. Qresp can be explored and downloaded at http://qresp.org. It was also featured as a MICCoM scientific highlight.
The Advanced Materials for Energy-Water Systems (AMEWS) Center is a new DOE Energy Frontier Research Center conducting research that enables the availability of clean water. MICCoM is collaborating closely with AMEWS in both expertise and codes to understand the fundamental behavior of water at surfaces with the development of applications in mind, including water disinfection and catalysts to degrade water pollutants.
The JACS paper by MICCoM researcher Jonathan Whitmer, titled "Role of Associative Charging in the Entropy–Energy Balance of Polyelectrolyte Complexes" uses the SSAGES suite to compute free energy profiles between polymer chains. The conclusions find application in molecular capture and release technology and layer-by-layer assembly of films. It was also featured as a MICCoM scientific highlight.
The annual Scientific Advisory Board meeting was held at Argonne National Laboratory. Members of the Scientific Advisory Board met with MICCoM PIs and participants to discuss current work and future directions of the center. Presentations included talks and posters on developments in software, validation strategies, and data infrastructure within the center.
The APS David Adler Lecturship Award in Materials Physics recognizes "outstanding contributors to the field of materials physics, noted for quality of research, review articles, and lecturing." Galli has been awarded "for the invention of methods, especially for the enhancement of ab initio molecular dynamics, to understand, predict, and engineer the electronic and structural properties of materials." She will receive the award at the 2019 APS March Meeting in Boston.
The MRS Materials Theory award recognizes "exceptional advances made by materials theory to the fundamental understanding of the structure and behavior of materials." Galli has been awarded for "the development of advanced first-principles simulation methods and their application to the understanding, prediction, and design of complex nanostructured materials." She will receive the award at the 2018 MRS Fall Meeting & Exhibit in Boston.
The Nature Nanotechnology paper by MICCoM researchers Giulia Galli and Dmitri Talapin, titled "Surface chemistry and buried interfaces in all-inorganic nanocrystalline solids" used the Qbox code to analyze nanoparticles capped with ligands for application in optoelectronic and photonic technologies.
Argonne has been chosen to lead a new Energy Frontier Research Center on the energy-water nexus. Argonne will partner with the University of Chicago and Northwestern University on the four-year project.
The PNAS paper, by Giulia Galli, titled "Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions" uses the Qbox code to analyze water at geophysically relevant conditions.
MICCoM has developed the open source software Qresp: “Curation and Exploration of Reproducible Scientific Papers” to facilitate the organization, annotation and exploration of data presented in scientific papers. Qresp may be used to both curate data presented in scientific papers or explore curated scientific papers.
The Sloan Research Fellowships promote fundamental research by early-career scientists, in recognition of distinguished performance and a unique potential to make substantial contributions to their field. Timothy Berkelbach's research focuses on electronic and optical properties of novel nanoscale materials.
The award recognizes those "who have made outstanding contributions which have had a major impact on advances in chemical science and industry and/or the chemical profession." Kanatzidis was selected to receive this award for his work defining the field of chalcogenide compounds (sulfides, selenides, and tellurides).
Nealey was recognized "for the development of directed self-assembly of block copolymers as an industrially significant process for nanolithography." His research often collaborates closely with computational efforts within MICCoM.
Whitmer was awarded the NSF's most prestigious award for early-career faculty for "Designing Colloidal Materials By Tilting the Free Energy Surface." The award supports the use of powerful computational modeling to develop a comprehensive picture of the clusters colloidal materials are likely to assemble into, and how specific aggregates may be achieved by modifying the structure and composition of colloidal particles.
Paper on Software Suite for Advanced General Ensemble Simulations (SSAGES) methodology and examples was published, from Juan de Pablo and Jonathan Whitmer research groups.
Paper published in PNAS Electrostatic confinement and manipulation of DNA molecules for genome analysis by Juan de Pablo and collaborators, highlights COPPS validation example.
Professor Juan de Pablo has received the APS Polymer Physics Prize, given annually by the American Physical Society (APS), "for his innovative models and algorithms for the simulation of macromolecular systems." This prize was established in 1960 with The Dow Chemical Company now serving as chief supporter. The prize recognizes outstanding accomplishment and excellence of contributions in polymer physics research. It consists of $10,000 and a certificate citing the contributions made by the recipient. For more information on the APS Polymer Physics Prize, please visit here.
The paper entitled "Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries" co-authored by X. Zhao, J. Li, X. Jiang, D. Karpeev, and Argonne researchers Heinonen and de Pablo, describes new, highly parallel algorithms (and the corresponding software) for calculation of hydrodynamic interactions in suspensions of nano-and micro-particles. The article has been chosen as a 2017 Editor's Choice article by The Journal of Chemical Physics. The new software is distributed as part of the COPSS suite by MICCoM.
A new series of topical workshops hosted by the editors of the Physical Review kicks off with materials design and discovery.
Monica Olvera de la Cruz has been awarded the 2017 Polymer Prize of the American Physical Society, “for outstanding contributions to the theoretical understanding of polymers, and the effects of electrostatic interactions on their structure and properties.”
A new Wiki space, hosted at the University of Chicago, is now accessible to all MICCoM members, allowing for smooth communications, exchange of ideas and circulation of knowledge within the Center.
A paper on "Reproducibility in density functional theory calculations of solids" appeared in Science, with François Gygi as co-author.
One of the three centers, MICCoM (Midwest Integrated Center for Computational Materials) 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.