436 citations · 436 across the 3 of their papers we have counts for
6 papers
Self-Trapped Excitons in Metal-Halide Perovskites Investigated by Time-Dependent Density Functional Theory
Yu Jin, Mariami Rusishvili, Marco Govoni +1
We present a theoretical study of the formation of self-trapped excitons (STEs) and the associated broadband emission in metal-halide perovskites CsSnBr and CsAgInCl$_6…
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Jiawei Zhan, Marco Govoni, Giulia Galli
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However,…
Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
Benchen Huang, Nan Sheng, Marco Govoni +1
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventio…
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…
Self-consistent hybrid functional for condensed systems
Jonathan H Skone, Marco Govoni, Giulia Galli
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and diele…
Large scale GW calculations
Marco Govoni, Giulia Galli
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not…