First principles molecular dynamics (FPMD) &
Many body perturbation theory (MBPT)
We develop methods based on quantum mechanics as well as software to understand and predict the properties of molecules and condensed systems at the microscopic scale. Method developments include electronic and vibrational spectroscopies, hybrid density functionals and constrained DFT, and 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 focus on coupling first principles molecular dynamics with many body perturbation theory (GW and BSE methods), and with advanced sampling techniques (SSAGES). We are also using Quantum Espresso and LAMMPS. 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. Code development is carried out within the Midwest Integrated Center for Computational Materials (MICCoM), led by Prof. Galli.
- "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. Mat., 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. Materials 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. Mat. 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. Mat. 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)