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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…
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…
A substitutional quantum defect in WS discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
John C. Thomas, Wei Chen, Yihuang Xiong +21
Point defects in two-dimensional materials are of key interest for quantum information science. However, the space of possible defects is immense, making the identification of high…
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…
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS
Karen Mohammadtabar, Enrique Guerrero, Sergio Romero Garcia +4
The properties of can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of for various appl…
Quantifying Hidden Symmetry in the Tetragonal CHNHPbI Perovskite
Kuntal Talit, David A. Strubbe
The assignment of an exact space group to the tetragonal CHNHPbI perovskite structure is experimentally challenging and controversial in the literature. Average orienta…
Surface Effects on Anisotropic Photoluminescence in One-Dimensional Organic Metal Halide Hybrids
Luke M. McClintock, Long Yuan, Ziyi Song +10
One-dimensional (1D) organic metal halide hybrids exhibit strongly anisotropic optical properties, highly efficient light emission, and large Stokes shift, holding promises for nov…
Bulk Assembly of Organic Metal Halide Nanoribbons
Sujin Lee, Rijan Karkee, Azza Ben-Akacha +5
Organic metal halide hybrids with low-dimensional structures at the molecular level have received great attention recently for their exceptional structural tunability and unique ph…
Atomistic Mechanisms of Sliding in Few-Layer and Bulk Doped MoS
Enrique Guerrero, David A. Strubbe
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such…
Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids
Bradford A. Barker, David A. Strubbe
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quan…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS from First Principles
Enrique Guerrero, David A. Strubbe
Doping MoS with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS has been previously mainly studied in monolayer or few-layer form…
Panoply of Ni-Doping-Induced Reconstructions, Electronic Phases, and Ferroelectricity in 1T-MoS
Rijan Karkee, David A. Strubbe
The distorted phases of monolayer 1T-MoS have distinct electronic properties, with potential applications in optoelectronics, catalysis, and batteries. We theoretically investi…
Phase Stability and Raman/IR Signatures of Ni-Doped MoS from Density-Functional Theory Studies
Enrique Guerrero, Rijan Karkee, David A. Strubbe
Ni-doped MoS is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS has focused mostly on monolayers o…
Enhanced interlayer interactions in Ni-doped MoS, and structural and electronic signatures of doping site
Rijan Karkee, Enrique Guerrero, David A. Strubbe
The crystal structure of MoS with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as…
Intercalation Leads to Inverse Layer Dependence of Friction on Chemically Doped MoS_{2}
Ogulcan Acikgoz, Enrique Guerrero, Alper Yanilmaz +4
We present results of atomic-force-microscopy-based friction measurements on Re-doped molybdenum disulfide (MoS2). In stark contrast to the widespread observation of decreasing fri…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…