436 citations · 2k across the 44 of their papers we have counts for
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Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond
Yu Jin, Marco Govoni, Giulia Galli
A comprehensive description of the optical cycle of spin defects in solids requires the understanding of the electronic and atomistic structure of states with different spin multip…
Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
Han Yang, Marco Govoni, Arpan Kundu +1
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solid…
Green's function formulation of quantum defect embedding theory
Nan Sheng, Christian Vorwerk, Marco Govoni +1
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the approximation. We…
GPU Acceleration of Large-Scale Full-Frequency GW Calculations
Victor Wen-zhe Yu, Marco Govoni
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations.…