6 papers
Multi-scale calculation of light-induced structural changes in low-angle twisted bilayer WSe
Rafael R. Del Grande, David A. Strubbe
Exciton-phonon interactions in transition metal dichalcogenides (TMD) are strong and lead to phenomena such as coherent phonon generation. When stacked and twisted, their propertie…
Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark
Rafael R. Del Grande, David A. Strubbe
Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between ex…
Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
Gregory G. V. Kenning, Remi J. Leano, David A. Strubbe
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underes…
How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
Rafael R. Del Grande, David A. Strubbe
The Bethe-Salpeter Equation (BSE) is the workhorse method to study excitons in materials. The BSE Hamiltonian size, which depends on how many valence-to-conduction band transitions…
Pausing ultrafast melting by timed multiple femtosecond-laser pulses
Tobias Zier, Eeuwe S. Zijlstra, Martin E. Garcia +1
An intense femtosecond-laser excitation of a solid induces highly nonthermal conditions. In materials like silicon, laser-induced bond-softening leads to a highly incoherent ionic…
Resolving Discrepancies in Calculations of Mechanical Properties of CH\textsubscript{3}NH\textsubscript{3}PbI\textsubscript{3} Perovskites
Kuntal Talit, David A. Strubbe
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and ind…