Department of Energy announces renewal of MICCoM

The US Department of Energy has announced a $32 million investment to accelerate the design of new materials through the 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.

$100 million commitment launches Pritzker School of Molecular Engineering

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.

Giulia Galli delivers Nelson W. Taylor Award talk at Penn State

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.

Galli Group is participating in a new center to develop more efficient flexible solar cells

The Galli Group will be participating in the new Center for Self-Assembled Organic Electronics (SOE), funded by a Muri grant from the Office of Naval Research. The center will focus on "developing strategies for controlling the structure of organic electronic materials at the nanoscale," and will combine synthesis, theory and simulations to develop next-generation materials for solar energy conversion.

Paper on spin-phonon interactions published in Nature Physics

The paper Spin-phonon interactions in silicon carbide addressed by Gaussian acoustics, in collaboration with David Awschalom group, has been published in Nature Physics; it is highlighted on the UChicagoNews website and at

The software tool, QRESP, developed within MICCOM has been released

The open-source software tool, QRESP, was released and is described in a paper published in Scientific Data; see highlight at UChicagoNews website in an article on reproducibility of data.

Paper on defects and surface charges published in Nature Materials

The paper The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers, has been published in Nature Materials; it is highlighted on the UChicagoNews website.

Giulia Galli awarded 2018 Materials Research Society Theory Award

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.

Galli Group is participating in four EFRCs

The Galli group is participating in four EFRCs announced by DOE in June 2018 (see Awards List): Advanced Materials for Energy-Water Systems (AMEWS) at ANL, Center for Hybrid Organic-Inorganic Semiconductors for Energy (CHOISE) at NREL, Quantum Materials for Energy Efficient Neuromorphic Computing (Q-MEEN-C) at UCSD, and Center for Novel Pathways to Quantum Coherence in Materials (NPQC) at LBL.

Paper on all inorganic nanostructured materials published in Nature Nanotechnology

The paper, Surface chemistry and buried interfaces in all-inorganic nanocrystalline solids, in collaboration with Dmitri Talapin, has been published in Nature Nanotechnology; see highlight on the UChicagoNews website.

Dept. of Energy taps Argonne to lead effort focused on advanced materials for energy-water systems

Argonne National Laboratory has been selected by the U.S. Department of Energy to lead an Energy Frontier Research Center focused on advanced materials for energy-water systems.

Paper on water under pressure published in PNAS

The paper, Ab Initio Spectroscopy and Ionic Conductivity of Water Under Earth Mantle Conditions, has been published in PNAS; see highlight on the UChicagoNews website.

Open Positions - Postdoctoral Researcher

Multiple postdoctoral positions are available in the Galli Group at the University of Chicago and Argonne National Laboratory.


Candidates should submit 1) a full CV, including contacts for at least two references, and 2) a cover letter of intent to

Paper on diamondoids published in Nature

The paper, Sterically Controlled Mechanochemistry Under Hydrostatic Pressure, in collaboration with Melosh's group in Stanford, has been published in Nature; see highlight at the UChicagoNews website.

Paper on electron affinity of water published in Nature Communications

The paper, Electron Affinity of Liquid Water, has been published in Nature Communications; it is highlighted on the UChicagoNews website.

Meng Ye awarded the 2017 Richard J. Plano Dissertation Prize

Meng Ye just received the 2017 Richard J. Plano Dissertation Prize from Rugters University.

See her dissertation.

APS launches Physical Review Materials

PRMaterials expands the scope of the existing APS journals beyond their current emphasis on the physics of materials.

See the Editorial Board of the latest addition to the Physical Review family of journals.

Paper on the structure of salt water published in Journal of Physical Chemistry Letters

The paper Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water has been published in the Journal of Physical Chemistry Letters; it is 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 and, with “MICCoM Managing Director” in the subject line (PDF attachments only).

Research on quantum bits highlighted by RCC

The Sweet Spot

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.

Research on quantum bits highlighted by the ASCR

The recent publications on new qubits built out of defects in aluminum nitride and silicon carbide in the Galli group have been highlighted in the DOE Advanced Scientific Computing Research (ASCR) website.

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.

New students and postdoc joined the group

Welcome to the new undergraduate students Boon King Quek and Sergio Mazzotti, graduate students Siyoung Kim, Jeffrey Gustafson, and Han Yang, as well as the new postdoc Meng Ye, from Rutgers University, who just joined the Galli group!

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.

WEST Data Collections are live!

The WEST Data Collections provide open web-based access to electronic structure properties computed with WEST. Explore the GW100 and GWSOC81 sets.

ALCC Award 2016

Marco Govoni, Alex Gaiduk and Hosung Seo have been awarded 53.7 Millions hours on MIRA at ANL.

He Ma awarded Physical Sciences Teaching Prize

He Ma has been awarded a Physical Sciences Teaching Prize for 2016

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.

DOE NNSA Stewardship Science Graduate Fellowship

Viktor Rozsa has been awarded the DOE NNSA (National Nuclear Security Administration) Stewardship Science Graduate Fellowship.

Highlighted Paper

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

Paper published in Nature Communications

Coupled experimental and theoretical study on photoelectrodes published in Nature Communications [link] [NSF news]

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]

The website is online!

Press releases by ANL, IME, and RCC.

NSERC Postdoctoral Fellowship

Alex Gaiduk has been awarded the National Sciences and Engineering Research Council of Canada (NSERC) Postdoctoral Fellowship. [link]

Highlighted paper

Our paper "Surface dangling bonds are a cause of B-type blinking in Si nanoparticles", by Nicholas Brawand, Márton Vörös and Giulia Galli published in Nanoscale 7, 3737 (2015) was highlighted by NERSC, Sciencedaily and BLCS [link]

UofC Science-Art Show

Nicholas Brawand has been awarded the first place in The University of Chicago's Interdivisional Science-Art Show.

ALCC Award 2015

Marco Govoni has been awarded 75 Millions hours on MIRA at ANL.

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]

Paper selected as ACS Editors' Choice

Our paper "Tetrahedrally coordinated carbonates in Earth’s lower mantle", by Eglantine Boulard, Ding Pan, Giulia Galli, Zhenxian Liu and Wendy L. Mao was published in Nature Commun. 6, 6311 (2015) [link] [link_dco]

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 Energy and Environmental Science

Our paper "Si-based Earth abundant clathrates for solar energy conversion", by Yuping He, Fan Sui, Susan M. Kauzlarich and Giulia Galli is featured on the cover En. Env. Sc. Comm. 7, 2386 (2014) [link] [IME 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]

1st DCO Workshop at UC Davis

First workshop of the "Physics and Chemistry of Deep Carbon" directorate of the DCO was held at the alumni center of the University of California, Davis on March 29-31, 2012.

1st UCD-LLNL at UC Davis

The first UCD-LLNL joint quantum simulations workshop was held on Oct.20-21, 2011. [link] [group picture]