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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…
A computational materials science paradigm for a Course-based Undergraduate Research Experience (CURE)
David A. Strubbe
Course-based Undergraduate Research Experiences (CUREs) bring the excitement of research into the classroom to improve learning and the sense of belonging in the field. They can re…
Implementation of time-dependent Hartree-Fock in real space
Uday Panta, David A. Strubbe
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Intera…
Low-energy nine-layer rhombohedral stacking of transition metal dichalcogenides
Rijan Karkee, David A. Strubbe
Transition-metal dichalcogenides (TMDs) show unique physical, optical, and electronic properties. The known phases of TMDs are 2H and 3R in bulk form, 1T and associated reconstruct…
Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
Remi J. Leano, Aurora Pribram-Jones, David A. Strubbe
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of…
Computation of the expectation value of the spin operator for the Spin-Flip Bethe-Salpeter Equation
Bradford A. Barker, Arabi Seshappan, David A. Strubbe
Spin-flip methods applied to excited-state approaches like the Bethe-Salpeter Equation allow access to the excitation energies of open-shell systems, such as molecules and defects…