1k citations · 2.9k across the 40 of their papers we have counts for
41 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…
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…
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…
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…
Embedding theory contributions to average atom models for warm dense matter
Sameen Yunus, David A. Strubbe
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being imm…