Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional.

The Bayesian error estimation functional (BEEF-vdW) is widely used in surface science and catalysis, because it provides a balanced description of molecular, surface, and solid state systems, along with reliable error estimates. However, the nonlocal van-der-Waals density functional (vdW-DF2) employed in BEEF-vdW can be computationally costly and displays relatively low accuracy for molecular systems. Therefore, this work explores whether atom-pairwise and many-body dispersion treatments represent viable alternatives to using the vdW-DF2 functional with BEEF-vdW.

All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.

Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. 2020, 152, 044105).

First-Line Chemo-Immunotherapy in SCLC: Outcomes of a Binational Real-World Study.

Introduction: SCLC is characterized by aggressiveness and limited treatment options, especially in extensive-stage SCLC (ES-SCLC). Immunotherapy added to the platinum-etoposide combination has recently become standard in this setting. This retrospective study aims to evaluate the real-world effectiveness of chemo-immunotherapy in patients with ES-SCLC, focusing on subpopulations excluded from clinical trials.

Optical Activity of Chiral Excitons.

Recent activity in the area of chiroptical phenomena has been focused on the connection between structural asymmetry, electron spin configuration and light/matter interactions in chiral semiconductors. In these systems, spin-splitting phenomena emerge due to inversion symmetry breaking and the presence of extended electronic states, yet the connection to chiroptical phenomena is lacking. Here, we develop an analytical effective mass model of chiral excitons, parameterized by density functional theory.

Design of Two-Dimensional Hybrid Perovskites with Giant Spin Splitting and Persistent Spin Textures.

Semiconductors with large energetic separation Δ of energy sub-bands with distinct spin expectation values (spin textures) represent a key target to enable control over spin transport and spin-optoelectronic properties. While the paradigmatic case of symmetry-dictated Rashba spin splitting and associated spin textures remains the most explored pathway toward designing future spin-transport-based quantum information technologies, controlling spin physics beyond the Rashba paradigm by accessing strategically targeted crystalline symmetries holds significant promise. In this paper, we show how breaking the traditional paradigm of octahedron-rotation based structure distortions in 2D organic-inorganic perovskites (2D-OIPs) can facilitate exceptionally large spin splittings (Δ > 400 meV) and spin textures with extremely short spin helix lengths ( ∼ 5 nm).