Events
APS March Meeting 2024
March 3rd – 8th, 2024
List of talks:
- Abstract: A59.00004: Screened-Exchange Range-Separated Hybrid Functionals for Surfaces and Interfaces
- Abstract: B46.00001: Toward high-throughput characterization of random spin baths in semiconductors
- Abstract: D06.00005: Invited Talk: Giulia GalliElectronic structure and coherent states of spin defects in solids and molecules
- Abstract: D33.00013: Engineering of polymerized small molecule acceptors for all-polymer solar cells: insights from DFT calculations
- Abstract: D60.00003: Thermodynamic and electronic properties of water and ice: joining machine learning and manybody perturbation theory
- Abstract: G58.00011: Quantum vibronic effects on the electronic properties of solid-state spin defects
- Abstract: K20.00011: Speciation of carbonates in water under pressure: the effect of counterions
- Abstract: K21.00002: First-principle study of hidden phases in oxygen-deficient La1-xSrxCoO3-δ perovskites
- Abstract: K46.00013: Detecting and manipulating individual carbon vacancies in diamond with atomic antennas
- Abstract: K54.00004: First-Principle Investigation Of Near-Field Energy Transfer Between Localized Quantum Emitters in Solids
- Abstract: M03.00007: First-principles investigation of near surface donor-acceptor pairs in silicon carbide
- Abstract: N49.00006: Efficient quantum Monte Carlo algorithm on quantum computers with robust Matchgate shadows
- Abstract: N58.00002: Self-consistent quantum defect embedding theory
- Abstract: N58.00008: Comparison of Quantum Embedding Methods on Fe Impurity in AlN
- Abstract: N59.00006: First Principles Investigations of NV-like centers in oxides
- Abstract: N59.00007: Exploration of the Optical Properties of Point Defects in Semiconductors and Insulators using Time-dependent Density Functional Theory
- Abstract: Q25.00004: First-principles studies of Raman spectra of electrified Si/water interfaces
- Abstract: Q42.00004: First-principles calculations of the structural and electronic properties of cobaltites for neuromorphic applications
- Abstract: Q46.00002: First-principles investigation of near surface divacancies in 3C-SiC
- Abstract: Q46.00010: Surface spin hopping dynamics on diamond surfaces
- Abstract: Q59.00004: GPU-Acceleration of the WEST Code for Simulating Electronic Excitations in Large, Heterogeneous Materials
- Abstract: T03.00002: First principles studies of quantum point defects
- Abstract: T03.00004: Guiding Diamond Spin Qubit Growth with Computational Methods
- Abstract: T52.00010: Spin defects in aqueous environments and confined geometries
- Abstract: T52.00014: Decoherence of the central spin in dissipative spin baths
- Abstract: W10.00004: First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces
- Abstract: W49.00005: Spin-dependent optical properties of Ce-implanted MgAl2O4
MICCoM Tutorials at the University of Chicago
Nov 1st – 10th, 2023
MICCoM is organizing a series of tutorials, the first part of which is given by members and collaborators of the Galli group at the University of Chicago. The tutorials are meant to help incoming graduate students to familiarize themselves with methods and techniques utilized in first principles calculations of materials properties, encompassing heterogeneous materials, surfaces, interfaces and defects. The schedule is here.
MICCoM All Hands meeting at Argonne National Laboratory
Oct 31st, 2023
MICCoM's participants – students, post-docs and PIs – get together to discuss planned developments of methods an codes, after the center was renewed for 3 more years. The agenda is here.
APS March Meeting 2023
March 6th – 10th, 2023
List of talks:
- Abstract: A28.00011 : Charge Transitions in Rare Earth-Vacancy-Defect Complexes in MgO for Optical Memories
- Abstract: A60.00004 : Green's function formulation of quantum defect embedding theory
- Abstract: A60.00006 : State-specific Variational Quantum Monte Carlo for Point Defect Excited States
- Abstract: A60.00010 : Quantum Embedding Methods to investigate oxygen vacancies in Bulk MgO
- Abstract: B60.00011 : Photoexcitation and Ionization of the Oxygen Vacancy in MgO
- Abstract: B70.00006 : Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
- Abstract: B71.00002 : Bath-state-dependent quantum phase on a single NV center
- Abstract: D41.00004 : Donor-Acceptor pairs in wide-band-gap semiconductors for quantum technology applications
- Abstract: F54.00011 : Ferroelectricity in oxygen-deficient ferrite perovskites
- Abstract: F61.00007 : Quantum nuclear vibrations and the electronic properties of molecular crystals
- Abstract: F74.00012 : Manipulating charge states in diamond via resonantly-driven near-field interactions with proximal germanium vacancies
- Abstract: G50.00004 : Understanding the Magnetic Environment of Spin Defects from First Principles
- Abstract: G54.00012 : Electronic properties of the interface between perovskite and brownmillerite phases in La1-xSrxCo3O3-δ
- Abstract: G59.00005 : Accelerating the calculation of absorption spectra of complex materials at finite temperature
- Abstract: G71.00008 : Relaxation Mechanisms of Single Dark Spins in Diamond
- Abstract: K59.00003 : Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond
- Abstract: K72.00010 : Coherence time for spin defects at aqueous interfaces
- Abstract: K74.00008 : Automatic characterization of random nuclear spin baths in semiconductors
- Abstract: M39.00012 : Decoherence properties of near-surface nitrogen-vacancies in diamond
- Abstract: M39.00014 : Theoretical investigation of near surface spin defects in 3C-SiC
- Abstract: Q20.00010 : The speciation of Platinum and Palladium in aqueous carbonates
- Abstract: Q41.00001 : Modulating defects in metal halide perovskites using lattice strain
- Abstract: T04.00010 : First-principles simulations of vibrational spectra of electrified Si/water interfaces
- Abstract: T34.00014 : Understanding dynamics and synthesis of spin defects in silicon carbide
- Abstract: T59.00002 : First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces
- Abstract: T59.00007 : Structure and reactivity of bismuth vanadate-water interfaces
- Abstract: W59.00007 : Hybrid functionals for heterogenous materials
We gathered off site to brainstorm about new directions and have fun together!
Oct 17th – 18th, 2022
MICCoM Workshop & Hands-on Tutorials at Argonne National Laboratory
Oct 13th – 14th, 2022
MICCoM organized a two-day workshop of lectures and hands-on tutorials presenting codes developed within the MICCoM center. The program is available here. Information about the event and the registration can be found here.
APS March Meeting 2022
March 14th – 18th, 2022
List of talks:
- Abstract: A43.00002: First principles simulation of neutral excitations in materials
- Abstract: B48.00006: GPU-Acceleration of Large-Scale Full-Frequency GW Calculations
- Abstract: B69.00003: Observation of spatially resolved Rashba states on the surface of CH3NH3PbBr3 single crystal
- Abstract: B72.00010: First-principles predictions of out-of-plane group IV and V dimers as high-symmetry high-spin defects in hexagonal boron nitride
- Abstract: G02.00001: Creating and controlling spin qubits through molecular engineering
- Abstract: G39.00005: Simulations of Spin Qubit Dynamics Made Simple
- Abstract: G43.00001: Rahman Prize (2022): The universal language of quantum simulations
- Abstract: G48.00010: Electron-phonon interaction in molecules and solids using hybrid functionals
- Abstract: G53.00007: Determining the oxygen stoichiometry of cobaltite thin films
- Abstract: G69.00001: Surface and interfacial heterogeneities in hybrid perovskite solar cells
- Abstract: K46.00004: An Exact Double Counting Scheme for Quantum Defect Embedding Theory
- Abstract: K69.00006: A computational study of self-trapped excitons in metal halide perovskites
- Abstract: Q71.00002: Five-second coherence of a single spin with single-shot readout in silicon carbide
- Abstract: S72.00004: Host Matrix Engineering of Optically Addressable Molecular Qubits
- Abstract: T46.00011: First-principles studies of point defects in semiconductors using time-dependent density functional theory
- Abstract: T48.00010: Revisiting the electronic properties of diamond-like amorphous carbon
- Abstract: T72.00002: Extrinsic and Intrinsic Defects in MgO and CaO as potential spin-qubit candidates
- Abstract: T72.00009: Experimental and Computational Investigations of Boron-Nitrogen Pairs in Diamond for Quantum Information Applications
- Abstract: W36.00004: Enhancing spin coherence in optically addressable molecular qubits through host-matrix engineering
- Abstract: W49.00006: Computational and Experimental Insights into the BiVO4 (010) surface and interface for water-splitting applications
- Abstract: W49.00008: Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments
- Abstract: W72.00002: Stability and molecular pathways to the formation of spin defects in silicon carbide
- Abstract: W72.00007: First-principles simulations of the divacancy formation and annealing in 3C-SiC
- Abstract: W72.00009: An integrated protocol for first-principles calculations of spin defects in silicon carbide
- Abstract: Y36.00012: Scaling Spin Coherence in Solid-state Defect Qubit
- Abstract: Z36.00004: Error-mitigation techniques for quantum simulations of spin defects on quantum computers
- Abstract: Z48.00006 : Quantum Simulations of Thermally Activated Delayed Fluorescence in an All-organic Emitter
Sep. 28, 2021. First group meeting in person after February 2020, where we also welcomed incoming graduate students.
PME is celebrating its tenth anniversary with two main events: an Industry and Alumni Day on September 17th and a Scientific Conference on September 18th.
A full list of events can be found at: https://anniversary.pme.uchicago.edu/
APS March Meeting 2021
March 15th – 19th, 2021 – Online
List of talks:
- A22.00003: First-Principles Studies of Photoluminescence of Defects in Semiconductors
- A22.00013: First-Principles Investigation of Thermally Activated Delayed Fluorescence Processes
- B41.00006: Tuning the surface energetics of the BiVO4 (010) surface: A joint computational and experimental study
- C21.00003: Machine learning dielectric screening for the simulation of excited state properties of molecules and materials
- J48.00014: Decoding the structure–property relationships of quasi-two-dimensional semiconductor nanoplatelets
- L20.00013: Finite temperature electronic properties of diamond-like carbon materials
- L32.00011: Quantum simulations of materials on near-term quantum computers
- M29.00002: Probing the coherence of solid-state qubits at avoided crossings
- M29.00013: Wafer-scale electrically tunable quantum nodes in silicon carbide
- P18.00005: Electronic structure and coherence properties of spin defects in two-and three-dimensional semiconductors from first principles
- P20.00013: Implementation, validation and applications of electron-phonon calculations to large systems
- P37.00006: Understanding the metal-to-insulator transition in La1-xSrxCoO3−δ and its applications for neuromorphic computing
- R29.00012: Group IV color centers in single crystal diamond membrane for quantum network
- R37.00009: Topotactic Transformations in Cobaltite Thin Films
- S51.00011: First-principles study of negatively charged nitrogen vacancy and silicon vacancy in diamond in strained environments
- S51.00012: Molecular pathways and thermal stabilities of vacancy-complex formation in silicon carbide
- S55.00007: Stoichiometry of the Core Determines the Electronic Structure of Environmentally Friendly Core-Shell III–V/II-VI Nanoparticles
- V51.00003: Towards quantum communication nodes using nuclear spins in silicon carbide electronics
- V51.00010: First-principles characterization of the nitrogen vacancy center in 4H-SiC
- V51.00012: First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
- X19.00007: First principles molecular dynamics of electrified silicon/water interfaces
- Y41.00004: Challenges for integrating first principles theory and X-ray reflectivity measurements to predict interfacial structure
University of Chicago Pritzker School of Molecular Engineering Visiting Days: 2/23 - 2/24, 3/9 - 3/10
University of Chicago Chemistry Department Visiting Days: 2/6 - 2/7, 2/27 - 2/28
He (Ted) Ma defended his thesis on Nov. 3, 2020. Congratulations!
Giuila Galli gives talk at PKU-UChicago Joint Seminar Series
October 26, 2020
The talk was titled "Quantum Simulations of Heterogeneous Materials on Classical and Near-term Computers," and was presented within the PKU-UChicago Joint Series: Symposium on Theoretical Chemistry.
Three Galli group members defend their thesis in July 2020: Arin Greenwood on July 9th, Viktor Rozsa on July 15th and Marcello Puligheddu on July 16th. Congratulations!
Galli Group Distinguished Alumni Seminar Series
Spring-Summer 2020 - Virtual Presentations
List of talks:
- 8/17, 11:00am - Dr. Deyu Lu, Brookhaven National Laboratory: X-ray spectral interpretation using big data and machine learning
- 8/13, 11:00am CDT - Dr. Ivana Savic, University College, Cork, Ireland: Unravelling extraordinary thermoelectric properties of PbTe from first principles calculations
- 8/3, 11:00am CDT - Prof. Tianshu Li, The George Washington University: Unveiling the role of short-range order in GeSn alloys for mid-IR applications
- 4/20, 1:00pm CST - Prof. Dario Rocca, Universite' de Lorraine: Computing finite temperature properties at high level of theory by machine learning thermodynamic perturbation theory
- 4/8, 1:00pm CST - Prof. Davide Donadio, UC Davis: Structural and vibrational relaxation of liquids in IR pump-probe experiments
- 4/3, 1:00pm CST - Dr. T. Anh Pham, LLNL: Electro-chemistry from first principles
- 3/31, 11:00am CST - Prof. Yuan Ping, UC Santa Cruz: Spin dynamics and defects in 2D materials
- 3/27, 11:00am CST - Dr. Stefan Wippermann, MPI, Dusseldorf, Germany: A thermo-potentiostat for first principles simulations
- 3/25, 4:00pm CST - Alumni in Industry Roundtable
APS March Meeting 2020
March 2th - 6th, 2020 - Denver, CO
List of talks:
- B40.00007 Large scale many-body perturbation theory calculations on leadership class facilities
- B52.00009 Properties of BiVO4(010) surface in single crystals and epitaxially grown samples: a joint first-principles and experimental effort
- D39.00003 First principles studies of photoluminescence of functional materials
- D44.00009 Ab initio calculations of electron and nuclear spin interactions in molecules and solids using a mixed pseudopotential-all electron approach
- D65.00004 First-principles characterization of nitrogen-related spin-defects in 4H- and 6H-SiC
- D65.00007 Formation and migration of vacancies in SiC
- F45.00002 First principles simulations of electrified silicon/water interfaces
- F62.00006 Environmentally friendly core-shell quantum dots for light-emitting devices: A computational study
- F65.00009 First-principles theory of highly correlated electronic states in semiconductor spin qubits
- G39.00011 Structural and electronic properties of the NAI-DMAC organic emitting diode: a thermally activated delayed fluorescence compound
- G45.00006 Understanding water/silicon carbide interfaces using first principle simulations
- G65.00007 Influence of the environment on the coherence properties of spin-defects in low-dimensional solids and nanostructures: a computational study
- G65.00011 A carbon dimer defect as a spin qubit candidate in hexagonal boron nitride: an ab-initio study
- J44.00012 Finite temperature electronic properties of diamond and diamondoids
- P46.00011 Quantum materials for energy efficient neuromorphic computing: defective La1-xSrxCoO3-d
- R44.00012 Coupling many-body-perturbation-theory calculations of electron-electron and electron-phonon coupling
- S39.00007 Machine-learning-accelerated predictions of optical properties of condensed systems based on many-body perturbation theory
- 50 Years of Physical Review A-D: Enduring Discoveries. Tomorrow's Advances.
Frontiers of Memristive Materials for Neuromorphic Processing Applications
February 28, 2020: Washington, DC (remote participation available)
2019 MICCoM All Hands Meeting
November 4, 2019: Argonne National Laboratory
2019 Chicago Quantum Summit
October 25, 2019: University of Chicago
2019 MICCoM All Hands Meeting
August 13, 2019: University of Chicago
APS March Meeting 2019
March 4th - 8th, 2019 - Boston, MA
List of talks:
- B22.00005 Large scale GW and BSE calculations using interoperable software building blocks
- B57.00003 Ion Solvation at Thermodynamic Extremes from First Principles
- B60.00004 David Adler Lectureship Award in the Field of Materials Physics Talk: Sorting through messy semiconductors with first principles calculations
- C31.00008 A finite-field approach to performing GW calculations and solving the Bethe-Salpeter equation
- E11.00007 Role of Point Defects in Enhancing the Conductivity of BiVO4
- E17.00007 Sterically Controlled Solid-State Mechanochemistry Under Hydrostatic Pressure
- E45.00013 Influence of defects on surface morphology and electronic structure in BiVO4
- L35.00012 All-electron calculation of spin-spin interactions
- L39.00007 First-principle study of spin-strain coupling in defect spin qubits
- P16.00004 Dielectric dependent hybrid functionals for surfaces and interfaces
- R22.00007 A comparison of molecular dynamics and Boltzmann transport equation approaches for lattice thermal conductivity
- S09.00011 First-Principles Calculations of Nanoplatelet Heterostructures: Surface Ligands and Strain Fields
- S09.00012 First Principles Calculations of Nanoplatelet Heterostructures: Optoelectronic Properties
- X11.00007 Effect of electron-phonon interaction on the opto-electronic properties of semiconducting nanoparticles
2018 MICCoM SAB Meeting
September 20-21, 2018: Argonne National Laboratory
2018 MICCoM All Hands Meeting
June 28th, 2018: Argonne National Laboratory
APS March Meeting 2018
March 5th - 9th, 2018 - Los Angeles, CA
List of talks:
- A29.00004 A Finite Field Algorithm for GW Calculations Beyond the Random Phase Approximation
- A29.00007 Large Scale Bethe-Salpeter Equation Calculations
- A29.00013 Approximate spectral decomposition of density-density response functions
- B38.00008 First Principle Free Energy Calculations Made Simple: The Example Case of Alanine Dipeptide, from Classical Force-field to Hybrid Functional.
- E29.00002 Electronic Structure of Ice From Many-Body Perturbation Theory
- E29.00003 First-principles molecular dynamics simulations of ligand-passivated cadmium selenide quantum dots
- E29.00011 Electron Affinity of Liquid Water
- K57.00006 Molecular dynamics simulations of the thermal conductivity of fluids
- L09.00011 Emergent Electronic and Dielectric Properties of Interacting Nanoparticles at Finite Temperature
- L51.00007 First Principles Calculations of the Stability of CdSe Nanoparticle Superlattices
- L52.00014 Multipole interactions in the molecular polarizabilities of water from ambient to high pressures
- P02.00006 Validating Molecular Dynamics and Joint DFT Predictions of Interfacial Water Using X-Ray Reflectivity
- P12.00010 Raising the bar for accessibility and sustainability of data published in scientific papers
- P20.00011 Enhanced multiple exciton generation in PbS|CdS Janus nanocrystals
- P57.00004 Ab Initio Simulations of Water Using Self-Consistent Hybrid Functionals
- P57.00005 Solvation Properties of Ions in Confined Aqueous Solutions from First Principles Molecular Dynamics
- R37.00003 Engineering the Persistent Optical Gating Effect of 2D Materials on SrTiO3
- S18.00008 Characterizing buried nano-interfaces in nanocrystal solids at the atomistic level: a coupled theoretical-experimental approach
- V21.00007 Quantum Decoherence in Reduced Dimensions
- V21.00009 Designing defect-based qubit candidates in wide-gap binary semiconductors
- Y17.00014 Dielectric properties of interfaces
MICCoM Computational School 2017
June 17th - 19th, 2017: The University of Chicago
Paris Meeting 2017
"Computational Materials: Challenges and Future Opportunities"
May 31st - June 2nd, 2017 - Paris, France
Worshop Physics Next: Materials Design and Discovery
May 15th - 17th, 2017 - Long Island, NY
Organized by Giulia Galli (University of Chicago) and Mercouri Kanatzidis (Northwestern University).
MRS Spring meeting 2017
April 17th - 21th, 2017 - Phoenix, AZ
ACS National Meeting
April 2th - 6th, 2017 - San Francisco, CA
Early Career Network National Meetup
We organized the first 2017 national meetup of the Early Career Network (ECN) at the APS 2017 March Meeting in New Orleans, LA! ECN is a group of early career scientists from current DOE funded Energy Frontier Research Centers (EFRC), Energy Innovation Hubs, and Computational Materials Science centers. ECN is promoting more graduate student and postdoc activity within the centers through webinars and social events at national conferences.
APS March meeting 2017
March 13th - 17th, 2017 - New Orleans, LA
List of talks:
- A28.00003 Optimizing the properties of defects at Si surfaces using quantum confinement and strain
- C7.00008 Performance optimization of Qbox and WEST on Intel Knights Landing
- C25.00004 First principles molecular dynamics of heterogenous materials
- C25.00006 Computational photoelectron spectroscopy of liquid water
- C36.00011 Defect states and charge transport in quantum dot solids
- C36.00012 Tailoring the electronic properties of semiconducting nanocrystal-solids: InAs embedded in SnSx matrices
- F7.00005 Verification and Validation of GW calculations for solids
- F7.00006 Large Scale Many-Body Perturbation Theory calculations: methodological developments, data collections, validation
- F8.00002 Large Scale GW Calculations Including Electron-Phonon Interactions
- H48.00013 First-principles simulations of transition metal ions in silicon as potential quantum bits
- K26.00004 Predicting the electronic properties of aqueous solutions from first-principles
- K38.00001 Optimizing photoabsorbers for water splitting: ab initio calculation of defective WO3
- K38.00004 A joint theoretical and experimental study of the (Ni,Fe)-oxyhydroxide oxygen evolution catalyst for water splitting
- L34.00002 First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations
- R38.00003 Finite temperature properties of nanoparticle solids: ab initio simulations
- R38.00004 Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles
- S2.00012 First-principles Raman spectroscopy of dissolved carbon in water under extreme conditions
- S2.00013 Signatures of Water Dissociation at Extreme Conditions in Vibrational Spectra and Ionic Conductivity from ab initio Simulations
- S24.00005 Predicting materials for sustainable energy sources: The key role of density functional theory
- S25.00005 Validating First Principles Molecular Dynamics Calculations of Solid/Liquid Interfaces with X-ray Reflectivity
- Y32.00013 Tuning the structural and electronic properties of heterogeneous chalcogenide nanostructures
MICCoM All-Hands Meeting
First All-Hands Meeting, with the participation of the Scientific Advisory Board, took place at Argonne National Laboratory on October 18th - 19th, 2016
CPMD 2016 Workshop
The CPMD2016 workshop will bring together developers and practitioners in the field of ab initio MD, to discuss state-of-the-art methodological developments as well as applications, and to brainstorm about future milestones. The meeting will start on Wednesday morning, May 18th and end on Friday early afternoon, May 20th, with the daily agenda featuring two sessions including presentations followed by ample periods of general discussion.