Large Scale GW calculations
M. Govoni and G. Galli
J. Chem. Theory Comput. 11, 2680-2696 (2015).  (     )

GPU Acceleration of Large-Scale Full-Frequency GW Calculations
V. Yu and M. Govoni
J. Chem. Theory Comput. 18, 4690-4707 (2022).  (     )

Green`s function formulation of quantum defect embedding theory
Nan Sheng, Christian Vorwerk, Marco Govoni, and Giulia Galli
J. Chem. Theory Comput. 18, 3512 (2022).

Quantum Simulations of Material Properties on Quantum Computers
Christian Vorwerk, Nan Sheng, Marco Govoni, Benchen Huang, and Giulia Galli
Nature Comput. Sci. 2, 424 (2022).

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).

Quantum Embedding Theory for Strongly-correlated States in Materials
He Ma, Nan Sheng, Marco Govoni, and Giulia Galli
J. Chem. Theory Comput. 17, 2116 (2021).

Machine Learning Dielectric Screening for the Simulation of Excited State Properties of Molecules and Materials
Sijia Dong, Marco Govoni, and Giulia Galli
Chem. Sci. 12, 4970 (2021).

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).

First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
He Ma, Nan Sheng, Marco Govoni, and Giulia Galli
Phys. Chem. Chem. Phys. 22, 25522 (2020).

Quantum simulations of materials on near-term quantum computers
He Ma, Marco Govoni, and Giulia Galli
npj Comput. Mater. 6, 85 (2020).

Improving the efficiency of G₀W₀ 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 Comput. 15, 154 (2019).

The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
Matteo Gerosa, Francois Gygi, Marco Govoni, and Giulia Galli
Nature Materials 17, 1122 (2018).

Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials
Tyler J. Smart, Feng Wu, Marco Govoni, and Yuan Ping
Phys. Rev. Mat. 2, 124002 (2018).

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 Comput. 14, 6269 (2018).

GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code
Marco Govoni, and Giulia Galli
J. Chem. Theory Comput. 14, 1895 (2018).

Electron affinity of liquid water
Alex Gaiduk, Tuan Anh Pham, Marco Govoni, Francesco Paesani, and Giulia Galli
Nature Commun. 9, 237 (2018).

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
Hosung Seo, He Ma, Marco Govoni, and Giulia Galli
Phys. Rev. Mat. 1, 075002 (2017).

Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional
N. Brawand, M. Govoni, M. Vörös, and G. Galli
J. Chem. Theory Comput. 13, 3318 (2017).

Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments
Tuan Anh Pham, Marco Govoni, Robert Seidel, Stephen E. Bradforth, Eric Schwegler, and Giulia Galli
Science Advances 3(6), e1603210 (2017).

Modelling heterogeneous interfaces for solar water splitting
T.A. Pham, Y. Ping, and G. Galli
Nature Mat. 16, 401 (2017).

Generalization of dielectric dependent hybrid functionals to finite systems
N. Brawand, M. Vörös, M. Govoni, and G. Galli
Phys. Rev. X 6, 041002 (2016).

Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids
P. Scherpelz, M. Govoni, I. Hamada, and G. Galli
J. Chem. Theory Comput. 12, 3523 (2016).

Photoelectron spectra of aqueous solutions from first principles
A. P. Gaiduk, M. Govoni, R. Seidel, J. Skone, B. Winter, and G. Galli
J. Am. Chem. Soc. Commun. 138, 6912 (2016).

Nonempirical range-separated hybrid functionals for solids and molecules
J. Skone, M. Govoni, and G. Galli
Phys. Rev. B 93, 235106 (2016).

Designing defect spins for wafer-scale quantum technologies
W. F. Koehla, H. Seo, G. Galli, and D. D. Awschalom
MRS Bullettin 40, 1146 (2015).

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
H. Seo, M. Govoni, and G. Galli
Sci. Rep. 6, 20803 (2016).

Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
D. Opalka, T.A. Pham, G. Galli, and M. Sprik
J. Phys. Chem. B 11, 9651 (2015).