See our paper Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water, recently published in the Journal of Physical Chemistry Letters, highlighted on the IME website.
Exascale resources will allow unprecedented large-scale first principle simulations on the atomic scale
Our work was featured on the report of the joint assessment by the National Institutes of Health (NIH), Department of Energy (DOE) and National Science Foundation (NSF) of the scientific and engineering research community's science drivers requiring capable exascale high performance computing (HPC). Each of the three agencies analyzed the aggregate responses to the request for information in the context of their missions and programmatic goals. The report comprises a joint collaborative synthesis of these respective analyses and summary conclusions.
Open position - Managing Director of MICCoM
An open position for a Managing Director of MICCoM at the University of Chicago and at ANL is available
Candidates should submit 1) a full CV, including contacts for at least two references, and 2) a cover letter of intent to both firstname.lastname@example.org and email@example.com, with “MICCoM Managing Director” in the subject line (PDF attachments only).
Research on quantum bits highlighted by RCC
A paper by Hosung Seo, with Giulia Galli, and Abram Falk, recently published in Nature Communications, investigates the performance of quantum bits in a material, for applications in quantum computing, by experimentally and theoretically studying the coherence time of electron spin associated with divacancy defects.
Paper published in Nature Materials on Jan. 9th, 2017
The article "Modelling heterogeneous interfaces for solar water splitting", by T. Anh Pham, Yuan Ping, and Giulia Galli, has been published in Nature Materials.
Former CDAC Summer Scholars at University of Chicago
Former CDAC Summer scholars, including Viktor Rozsa, are now graduate students at the University of Chicago.
Two group papers published in Nature Communications and Science Advances
Read highlights of Quantum decoherence dynamics of divacancy spins in silicon carbide by H. Seo et al. and The fate of carbon dioxide in water-rich fluids under extreme conditions by D. Pan et al. on IME and UoC pages. See also the highlight of the Deep Carbon Observatory and that of the Geochemical News.
ALCC Award 2016
Marco Govoni, Alex Gaiduk and Hosung Seo have been awarded 53.7 Millions hours on MIRA at ANL.
Quantum Science Research website live
Paper published in JACS
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.
Memorial lecture series celebrating the 50th anniversary of Kohn-Sham Density Functional Theory
Understanding and predicting materials for sustainable energy sources: The key role of density functional theory. Memorial lecture delivered by Giulia Galli at UCSD, March 31st, 2016.
Viktor Rozsa has been awarded the DOE NNSA (National Nuclear Security Administration) Stewardship Science Graduate Fellowship.
Our paper "Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies", by Hosung Seo, Marco Govoni, and Giulia Galli published in Scientific Reports 6, 20803 (2016) was highlighted by NERSC, Sciencedaily, BLCS.
Paper on defect spins
Our paper "Designing defect spins for wafer-scale quantum technologies" in collaboration with the Awschalom's group was published in the 40th issue of the MRS bulletin
DOE announces Computational Materials Sciences Awards
One 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. [DOE announcement] Press releases by ANL, UChicago, and IME.
Theta Early Science Program
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. [link]
IC Postdoctoral Research Fellowship
Peter Scherpelz has been awarded the IC (Intelligence Community) Postdoctoral Research Fellowship. [link]
NSERC Postdoctoral Fellowship
Alex Gaiduk has been awarded the National Sciences and Engineering Research Council of Canada (NSERC) Postdoctoral Fellowship. [link]
UofC Science-Art Show
Nicholas Brawand has been awarded the first place in The University of Chicago's Interdivisional Science-Art Show.
Paper selected as ACS Editors' Choice
Our 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 the Journal of Chemical Theory and Computation 11, 2680 (2015). [link]
2015 Aneesur Rahman Fellowship in Computational Physics
Márton Vörös has been awarded the Rahman fellowship by Argonne National Laboratory.
INCITE Award 2015
Giulia Galli and Francois Gygi have been awarded 180 Millions hours on MIRA at ANL. [link]
Poster Award 2014
Dr. Alex Gaiduk has been awarded the third price for poster presentation at the Argonne annual postdoctoral meeting.
Featured INCITE project
Our INCITE project Vibrational and Optical Spectroscopy of Electrolyte/Solid interfaces is featured on the Argonne Leadership Computing page.
2014 UCD Outstanding Chemistry Dissertation Award
T.A.Pham, who is graduating in August, has been awarded the 2014 UCD Outstanding Chemistry Dissertation Award. In September Anh moves to LLNL as a Lawrence Postdoctoral Fellow. [link].
Paper published in Nature Communications
Our paper "The refractive index and electronic gap of water and ice increase with increasing pressure", by Ding Pan, Quan Wan and Giulia Galli was recently published on Nature Commun. 5, 3919 (2014) [link_ime] [link_dco].
Paper featured on the cover of Chemical Physics Letters
Our paper "Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals", by Alex P. Gaiduk, Cui Zhang, Francois Gygi, and Giulia Galli is featured on the cover Chem. Phys. Lett. 604, 89 (2014) [link].
Paper featured on the cover of Physical Review Letters
Our paper "Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS", by Stefan Wippermann, Márton Vörös, Adam Gali, Francois Gygi, Gergely Zimanyi and Giulia Galli is featured on the cover Phys. Rev. Lett. 112, 068103 (2014) [link].
2013 Paul de Mayo Award for Excellence in Chemical Research
Dr. Alex Gaiduk has been awarded the 2013 Paul de Mayo Award for Excellence in Chemical Research by the University of Western Ontario in Canada. [link]
NERSC 2014 NISE Allocation Award
Dr. Márton Vörös and Dr. Marco Govoni have been awarded 5 million hours of resource time at NERSC through the NERSC Initiative for Scientific Exploration (NISE).
INCITE Award 2014
Giulia Galli and Francois Gygi awarded 70 Millions hours on MIRA at ANL. [link]
Deep Carbon Observatory
Deep Carbon Observatory: new Extreme Physics and Chemistry proposal funded (October 2013). [link]
CCI-Solar: center renewed for 5 years (July 2013). [link]
3rd CMCSN Workshop at UC Davis
The third coordination meeting of the CMCSN network "Structure and Dynamics of Water and Aqueous Solutions in Material Science" will be held at at the alumni center of the University of California, Davis on June 24-26, 2013.
CECAM conference "Energy from the Sun"
The CECAM conference "Energy from the Sun: Computational Chemists and Physicists Take Up the Challenge", organized by Wanda Andreoni, Vincenzo Barone, Stefano Fabris, Giulia Galli and Alessandro Mattoni was held on September 10-14, 2012 at Chia Laguna, in Cagliari, It. [announcement]