# Events

### 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 15^{th} - 19^{th}, 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 2^{th} - 6^{th}, 2020 - Denver, CO

List of talks:

- B40.00007 Large scale many-body perturbation theory calculations on leadership class facilities
- B52.00009 Properties of BiVO
_{4}(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 La
_{1-x}Sr_{x}CoO_{3-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 4^{th} - 8^{th}, 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 5^{th} - 9^{th}, 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 17^{th} - 19^{th}, 2017: The University of Chicago

### Paris Meeting 2017

"Computational Materials: Challenges and Future Opportunities"

May 31^{st} - June 2^{nd}, 2017 - Paris, France

### Worshop *Physics Next:* Materials Design and Discovery

May 15^{th} - 17^{th}, 2017 - Long Island, NY

Organized by Giulia Galli (University of Chicago) and Mercouri Kanatzidis (Northwestern University).

### MRS Spring meeting 2017

April 17^{th} - 21^{th}, 2017 - Phoenix, AZ

### ACS National Meeting

April 2^{th} - 6^{th}, 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 13^{th} - 17^{th}, 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 SnS
_{x}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 WO
_{3} - 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 18^{th} - 19^{th}, 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.