Galli Group

Materials and Molecules from First Principles

We develop and use theoretical and computational methods to understand, predict, and engineer material properties from first principles. We investigate solids, liquids, and nanostructures in addition to physical and chemical processes relevant to solar energy conversion, water resources, and quantum information technologies. 

Please visit our external group website.

For inquiries about postdoctoral and graduate student positions, contact Prof. Giulia Galli: gagalli@uchicago.edu

 

Principal Investigator

Giulia Galli

gagalli@uchicago.edu

Dielectric-dependent hybrid functionals for heterogeneous materials

Huihuo Zheng, Marco Govoni and Giulia Galli. Dielectric-dependent hybrid functionals for heterogeneous materials. Phys. Rev. Mat.. 2019. Vol. 3, Pg. 073803.

Finite-field approach to solving the Bethe-Salpeter equation

Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi and Giulia Galli. Finite-field approach to solving the Bethe-Salpeter equation. Phys. Rev. Lett.. 2019. Vol. 122, Pg. 237402.

Modelling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles

Sergio Mazzotti, Federico Giberti and Giulia Galli. Modelling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles. Nano Letters. 2019. Vol. 19, Pg. 3912-3917.

Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Bo

Marcello Puligheddu, Yi Xia, Maria Chan and Giulia Galli . Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Bo. Phys. Rev. Mat.. 2019. Vol. 3, Pg. 085401.

All-electron density functional calculations for electron and nuclear spin interactions in molecule

Krishnendu Ghosh, He Ma, Vikram Gavini and Giulia Galli . All-electron density functional calculations for electron and nuclear spin interactions in molecule. Phys. Rev. Mat. . 2019. Vol. 3, Pg. 043801.

Qresp, A Tool for Curating, Discovering, and Exploring Reproducible Scientific Papers

Marco Govoni, Milson Munakami, Aditya Tanikanti, Jonathan H. Skone, Hakizumwami B. Runesha, Federico Giberti, Juan de Pablo, Giulia Galli. Qresp, A Tool for Curating, Discovering, and Exploring Reproducible Scientific Papers. Scientific Data. 2019. Vol. 6, Pg. 190002.

A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation

He Ma, Marco Govoni, Francois Gygi and Giulia Galli. A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation. J. Chem. Theory. Comp.. 2019. Vol. 15, Pg. 154-164.

Qresp, a tool for curating, discovering and exploring reproducible scientific papers

Govoni, Marco, et al. "Qresp, a tool for curating, discovering and exploring reproducible scientific papers." Scientific data 6 (2019): 190002.

Ab Initio Spectroscopy and Ionic Conductivity of Water under Earth Mantle Conditions

Viktor Rozsa, Ding Pan, Federico Giberti, Giulia Galli. Ab Initio Spectroscopy and Ionic Conductivity of Water under Earth Mantle Conditions. Proc. Nat. Acad. Sci.. 2018. Vol. 115, Pg. 6952-6957.

Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Appl

Ryan L. McAvoy, Marco Govoni, and Giulia Galli . Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Appl. J. Chem. Theory. Comp.. 2018. Vol. 14, Pg. 6269-6275.

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