Methods and Codes
We develop methods and codes to understand and predict the properties of molecules and condensed systems. Method developments include electronic and vibrational spectroscopies, thermal transport and development of hybrid functionals and constrained DFT.
We are developing the WEST code and we are part of the Qbox development team led by Prof. Francois Gygi at UC Davis; in particular we focus on coupling first principles molecular dynamics with many body perturbation theory (GW and BSE) methods, and with advanced sampling techniques (SSAGES).
- "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)