First principles molecular dynamics (FPMD) &
Many body perturbation theory (MBPT)
We develop methods based on quantum mechanics, and open-source codes to understand and predict the properties of materials and molecules at the microscopic scale. Method developments include optical, electronic and vibrational spectroscopies, hybrid density functionals and past efforts on thermal transport. We develop and maintain the WEST code and we are part of the Qbox development team led by Prof. Francois Gygi at UC Davis. We are also using Quantum ESPRESSO and LAMMPS. We focus on first principles molecular dynamics (FPMD) and its coupling with advanced sampling (PySAGES) and path-integral Monte Carlo and quantum-thermostat based techniques, and on many body perturbation theory (GW and BSE methods) and time-dependent DFT. The MBPT methods on electronic excited states (WEST) and FPMD (Qbox) in finite electric field are the bases of our development of quantum embedding techniques, which have been used both on classical and quantum computers. Code development is carried out within the Midwest Integrated Center for Computational Materials (MICCoM), led by Prof. Galli.
- "Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides", Jiawei Zhan, Marco Govoni, and Giulia Galli, Phys. Rev. Mat. 9, 053808 (2025).
- "GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems", Victor Wen-zhe Yu, Yu Jin, Giulia Galli, and Marco Govoni, J. Chem. Theory Comput. 20, 10899–10911 (2024).
- "Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-vacancy Center in Diamond", Arpan Kundu and Giulia Galli, J. Phys. Chem. Lett. 15, 802-810 (2024).
- "Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory", Yu Jin, Victor Wen-zhe Yu, Marco Govoni, Andrew C. Xu, and Giulia Galli, J. Chem. Theory Comput. 19, 8689–8705 (2023).
- "Roadmap on Electronic Structure Codes in the Exascale Era", Vikram Gavini, ... , G. Galli, M. Govoni, F. Gygi et al., Modelling Simul. Mater. Sci. Eng. 31, 063301 (2023).
- "Quantum vibronic effects on the electronic properties of molecular crystals", Arpan Kundu and Giulia Galli, J. Chem. Theory Comput. 19, 4011–4022 (2023).
- "Influence of nuclear quantum effects on the electronic properties of amorphous carbon", Arpan Kundu, Yunxiang Song, and Giulia Galli, PNAS 119 (31), e2203083119 (2022).
- "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science", A. M. Teale, ... , G. Galli et al., Phys. Chem. Chem. Phys. 24, 28700-28781 (2022).
- "Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory", Han Yang, Marco Govoni, Arpan Kundu, and Giulia Galli, J. Chem. Theory Comput. 18, 6031 (2022).
- "Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations", Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E. Sullivan, F. Joseph Heremans, David D. Awschalom, and Giulia Galli, Phys. Rev. Mater. 5, 084603 (2021). 10.1103/PhysRevMaterials.5.084603
- "Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems", Han Yang, Marco Govoni, Arpan Kundu and Giulia Galli, J. Chem. Theory Comput. 17, 7468-7476 (2021).
- "Quantum vibronic effects on the electronic properties of solid and molecular carbon", Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, and Giulia Galli, Phys. Rev. Mater. 5, L070801 (2021). 10.1103/PhysRevMaterials.5.L070801
- "Machine Learning Dielectric Screening for the Simulation of Excited State Properties of Molecules and Materials", Sijia S. Dong, Marco Govoni, and Giulia Galli, Chem. Sci. 12, 4970-4980 (2021). 10.1039/D1SC00503K
- "Code interoperability extends the scope of quantum simulations", Marco Govoni, Jonathan Whitmer, Juan de Pablo, Francois Gygi, and Giulia Galli, npj Comput. Mater., 7, 32 (2021). 10.1038/s41524-021-00501-z
- "Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data", Katherine J. Harmon, Kendra Letchworth-Weaver, Alex P. Gaiduk, Federico Giberti, Maria Chan, Francois Gygi, Paul Fenter and Giulia Galli, Phys. Rev. Mater., 4, 113805 (2020). 10.1103/PhysRevMaterials.4.113805
- "PyCDFT: A Python package for constrained density functional theory", He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni and Giulia Galli, J. Comp. Chem., 41, 1859 (2020). 10.1002/JCC.26354.
- "Atomistic simulations of the thermal conductivity of liquids", Marcello Puligheddu and Giulia Galli, Phys. Rev. Mater. 4, 0538019 (2020). 10.1103/PhysRevMaterials.4.053801.
- "The Long and Winding Road: Predicting Materials Properties Through Theory and Computation", Giulia Galli, Handbook of Materials Modeling Ed. by W. Andreoni and S. Yip, Springer 2020, pp 37-48 (2020).
- "Improving the efficiency of G0G0 calculations with approximate spectral decompositions of dielectric matrices", Han Yang, Marco Govoni and Giulia Galli, J. Chem. Phys. 151, 224102 (2019)
- "Dielectric-dependent hybrid functionals for heterogeneous materials", Huihuo Zheng, Marco Govoni and Giulia Galli, Phys. Rev. Mater. 3, 073803 (2019)
- "Finite-field approach to solving the Bethe-Salpeter equation", Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi and Giulia Galli, Phys. Rev. Lett. 122, 237402 (2019)
- "A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation", He Ma, Marco Govoni, Francois Gygi and Giulia Galli, J. Chem. Theory. Comp., 15 (1), 154-164 (2019)
- "Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-based Nanostructures", Ryan L. McAvoy, Marco Govoni, and Giulia Galli, J. Chem. Theory. Comp., 14 (12), 6269-6275 (2018)
- "Dielectric Properties of Condensed Systems Composed of Fragments", Ding Pan, Marco Govoni, and Giulia Galli, J. Chem. Phys. 149, 051101 (2018)
- "Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods", Emre Sevgen, Federico Giberti, Hythem Sidky, Jonathan Whitmer, Giulia Galli, Francois Gygi and Juan de Pablo, J. Chem. Theory. Comp. 14(6), 2881-2888 (2018)
- "GW100: Comparison of methods and accuracy of results obtained with the WEST code", Marco Govoni and Giulia Galli, J. Chem. Theory. Comp.14(4), 1895-1909 (2018)
- "First-principles simulations of heat transport", Marcello Puligheddu, Francois Gygi, and Giulia Galli, Phys. Rev. Mater. 1, 060802(R) (2017)
- "Performance and self-consistency of the generalized dielectric dependent hybrid functional", Nicholas P. Brawand, Marco Govoni, Márton Vörös, and Giulia Galli, J. Chem. Theory Comput. 13, 3318 (2017)
- "Generalization of dielectric dependent hybrid functionals to finite systems", Nicholas Brawand, Márton Vörös, Marco Govoni, and Giulia Galli, Phys. Rev. X 6, 041002 (2016)
- "Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids", Peter Scherpelz, Marco Govoni, Ikutaro Hamada, and Giulia Galli, J. Chem. Theory Comput. 12 (8), 3523-3544 (2016)
- "Nonempirical range-separated hybrid functionals for solids and molecules", Jonathan Skone, Marco Govoni, and Giulia Galli, Phys. Rev. B 93, 235106 (2016)
- "First-principles framework to compute sum-frequency generation vibrational spectra of semiconductors and insulators", Quan Wan and Giulia Galli, Phys. Rev. Lett. 115, 246404 (2015)
- "Large scale GW calculations", Marco Govoni and Giulia Galli J. Chem. Theory Comput. 11, 2680 (2015)
- "Self-consistent hybrid functional for condensed systems", Jonathan H. Skone, Marco Govoni, and Giulia Galli Phys. Rev. B 89, 195112 (2014)